4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide

C19H20ClN3O2 — CID 110811610

IUPAC4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C19H20ClN3O2/c20-17-10-5-4-9-16(17)18(24)22-11-6-12-23(14-13-22)19(25)21-15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2,(H,21,25)
InChIKeyKUSVNTPSGVLDBO-UHFFFAOYSA-N
MW357.84 g/mol
LogP3.72
Rot. Bonds2

About 4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide

4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide (PubChem CID 110811610) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide
PubChem CID110811610
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C19H20ClN3O2/c20-17-10-5-4-9-16(17)18(24)22-11-6-12-23(14-13-22)19(25)21-15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2,(H,21,25)
InChIKeyKUSVNTPSGVLDBO-UHFFFAOYSA-N
XLogP3.72
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,6-dichlorophenyl)-N-phenylpiperazine-1-carboxamide
CID 113080443
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 110797839
4-(2-methoxy-5-methylbenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 110813373
4-[(2-chlorobenzoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 51324372
4-(3-chloro-2-methylphenyl)-N-phenylpiperazine-1-carboxamide
CID 113076745
4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide
CID 24948679
N-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]-N'-phenyloxamide
CID 2883239
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 108545273
N-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide
CID 110811558
3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 47071368
4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 2050566
4-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 17474266

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide (CID 110811610) is 4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide is O=C(Nc1ccccc1)N1CCCN(C(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide?
The InChIKey is KUSVNTPSGVLDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c20-17-10-5-4-9-16(17)18(24)22-11-6-12-23(14-13-22)19(25)21-15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2,(H,21,25).
What are the key properties of 4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide?
4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide has a molecular weight of 357.84 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).