N-(3-amino-4-chlorophenyl)azepane-1-carboxamide

C13H18ClN3O — CID 79152618

IUPACN-(3-amino-4-chlorophenyl)azepane-1-carboxamide
SMILESNc1cc(NC(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C13H18ClN3O/c14-11-6-5-10(9-12(11)15)16-13(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,15H2,(H,16,18)
InChIKeyGRHIMDOXKSEPMS-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.33
Rot. Bonds1

About N-(3-amino-4-chlorophenyl)azepane-1-carboxamide

N-(3-amino-4-chlorophenyl)azepane-1-carboxamide (PubChem CID 79152618) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is N-(3-amino-4-chlorophenyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-amino-4-chlorophenyl)azepane-1-carboxamide
PubChem CID79152618
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC NameN-(3-amino-4-chlorophenyl)azepane-1-carboxamide
SMILESNc1cc(NC(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C13H18ClN3O/c14-11-6-5-10(9-12(11)15)16-13(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,15H2,(H,16,18)
InChIKeyGRHIMDOXKSEPMS-UHFFFAOYSA-N
XLogP3.33
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 79155981
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4-(azepane-1-carbonylamino)-2-chlorobenzenesulfonyl chloride
CID 2756575
N-[4-amino-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
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CID 4216629
N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
2-chloro-5-(1,4-thiazepane-4-carbonylamino)benzoic acid
CID 61423625
4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
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1-(3-amino-4-chlorophenyl)-3-cyclohexylurea
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2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
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N-(4-bromophenyl)azocane-1-carboxamide
CID 3245808

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-chlorophenyl)azepane-1-carboxamide?
The IUPAC name of N-(3-amino-4-chlorophenyl)azepane-1-carboxamide (CID 79152618) is N-(3-amino-4-chlorophenyl)azepane-1-carboxamide.
What is the SMILES notation for N-(3-amino-4-chlorophenyl)azepane-1-carboxamide?
The canonical SMILES for N-(3-amino-4-chlorophenyl)azepane-1-carboxamide is Nc1cc(NC(=O)N2CCCCCC2)ccc1Cl.
What is the InChIKey of N-(3-amino-4-chlorophenyl)azepane-1-carboxamide?
The InChIKey is GRHIMDOXKSEPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c14-11-6-5-10(9-12(11)15)16-13(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,15H2,(H,16,18).
What are the key properties of N-(3-amino-4-chlorophenyl)azepane-1-carboxamide?
N-(3-amino-4-chlorophenyl)azepane-1-carboxamide has a molecular weight of 267.76 g/mol, XLogP of 3.33, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-chlorophenyl)azepane-1-carboxamide is sourced from PubChem (CID 79152618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).