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88302-30-1 | Urea, N-(hexahydro-1H-azepin-1-yl)-N'-(2-methylphenyl)-
CAS No: 88302-30-1 Catalog No: AG00495Y MDL No:
Product Description
Catalog Number:
AG00495Y
Chemical Name:
Urea, N-(hexahydro-1H-azepin-1-yl)-N'-(2-methylphenyl)-
CAS Number:
88302-30-1
Molecular Formula:
C14H21N3O
Molecular Weight:
247.3360
IUPAC Name:
1-(azepan-1-yl)-3-(2-methylphenyl)urea
InChI:
InChI=1S/C14H21N3O/c1-12-8-4-5-9-13(12)15-14(18)16-17-10-6-2-3-7-11-17/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H2,15,16,18)
InChI Key:
XYPPIDXQWZPWHC-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccccc1C)NN1CCCCCC1
Properties
Complexity:
262
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.168g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
247.342g/mol
Monoisotopic Mass:
247.168g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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