1-[4-(azepane-1-carbonyl)phenyl]-3-[(2-chlorophenyl)methyl]urea

C21H24ClN3O2 — CID 52667072

IUPAC1-[4-(azepane-1-carbonyl)phenyl]-3-[(2-chlorophenyl)methyl]urea
SMILESO=C(NCc1ccccc1Cl)Nc1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H24ClN3O2/c22-19-8-4-3-7-17(19)15-23-21(27)24-18-11-9-16(10-12-18)20(26)25-13-5-1-2-6-14-25/h3-4,7-12H,1-2,5-6,13-15H2,(H2,23,24,27)
InChIKeyRWWGSAUBZOMYRL-UHFFFAOYSA-N
MW385.90 g/mol
LogP4.68
Rot. Bonds4

About 1-[4-(azepane-1-carbonyl)phenyl]-3-[(2-chlorophenyl)methyl]urea

1-[4-(azepane-1-carbonyl)phenyl]-3-[(2-chlorophenyl)methyl]urea (PubChem CID 52667072) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 1-[4-(azepane-1-carbonyl)phenyl]-3-[(2-chlorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-(azepane-1-carbonyl)phenyl]-3-[(2-chlorophenyl)methyl]urea
PubChem CID52667072
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name1-[4-(azepane-1-carbonyl)phenyl]-3-[(2-chlorophenyl)methyl]urea
SMILESO=C(NCc1ccccc1Cl)Nc1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H24ClN3O2/c22-19-8-4-3-7-17(19)15-23-21(27)24-18-11-9-16(10-12-18)20(26)25-13-5-1-2-6-14-25/h3-4,7-12H,1-2,5-6,13-15H2,(H2,23,24,27)
InChIKeyRWWGSAUBZOMYRL-UHFFFAOYSA-N
XLogP4.68
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(azepane-1-carbonyl)-N-[(2-chlorophenyl)methyl]benzamide
CID 109047312
N-[4-(azepane-1-carbonyl)phenyl]-3-(2-chlorophenyl)propanamide
CID 17199159
1-(4-chlorobenzoyl)-N-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 9165314
N-[(2-chlorophenyl)methyl]-4-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 109081046
1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 55698261
3-[(2-chlorophenyl)methoxy]-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 100750028
4-(phenylcarbamoylamino)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55532549
N-[4-(azepane-1-carbonyl)phenyl]benzamide
CID 17153241
1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)urea
CID 6469547
3-[(2-chlorophenyl)methylcarbamoylamino]benzoic acid
CID 61192540
2-(4-chlorophenyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 17173032
1-(4-chloro-3-fluorophenyl)-3-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]urea
CID 55747688

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepane-1-carbonyl)phenyl]-3-[(2-chlorophenyl)methyl]urea?
The IUPAC name of 1-[4-(azepane-1-carbonyl)phenyl]-3-[(2-chlorophenyl)methyl]urea (CID 52667072) is 1-[4-(azepane-1-carbonyl)phenyl]-3-[(2-chlorophenyl)methyl]urea.
What is the SMILES notation for 1-[4-(azepane-1-carbonyl)phenyl]-3-[(2-chlorophenyl)methyl]urea?
The canonical SMILES for 1-[4-(azepane-1-carbonyl)phenyl]-3-[(2-chlorophenyl)methyl]urea is O=C(NCc1ccccc1Cl)Nc1ccc(C(=O)N2CCCCCC2)cc1.
What is the InChIKey of 1-[4-(azepane-1-carbonyl)phenyl]-3-[(2-chlorophenyl)methyl]urea?
The InChIKey is RWWGSAUBZOMYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c22-19-8-4-3-7-17(19)15-23-21(27)24-18-11-9-16(10-12-18)20(26)25-13-5-1-2-6-14-25/h3-4,7-12H,1-2,5-6,13-15H2,(H2,23,24,27).
What are the key properties of 1-[4-(azepane-1-carbonyl)phenyl]-3-[(2-chlorophenyl)methyl]urea?
1-[4-(azepane-1-carbonyl)phenyl]-3-[(2-chlorophenyl)methyl]urea has a molecular weight of 385.90 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepane-1-carbonyl)phenyl]-3-[(2-chlorophenyl)methyl]urea is sourced from PubChem (CID 52667072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).