N-[4-[(5-amino-2-methylbenzoyl)amino]phenyl]azepane-1-carboxamide;hydrochloride

C21H27ClN4O2 — CID 120628975

IUPACN-[4-[(5-amino-2-methylbenzoyl)amino]phenyl]azepane-1-carboxamide;hydrochloride
SMILESCc1ccc(N)cc1C(=O)Nc1ccc(NC(=O)N2CCCCCC2)cc1.Cl
InChIInChI=1S/C21H26N4O2.ClH/c1-15-6-7-16(22)14-19(15)20(26)23-17-8-10-18(11-9-17)24-21(27)25-12-4-2-3-5-13-25;/h6-11,14H,2-5,12-13,22H2,1H3,(H,23,26)(H,24,27);1H
InChIKeyVXTDALUEOQNJOL-UHFFFAOYSA-N
MW402.93 g/mol
LogP4.66
Rot. Bonds3

About N-[4-[(5-amino-2-methylbenzoyl)amino]phenyl]azepane-1-carboxamide;hydrochloride

N-[4-[(5-amino-2-methylbenzoyl)amino]phenyl]azepane-1-carboxamide;hydrochloride (PubChem CID 120628975) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is N-[4-[(5-amino-2-methylbenzoyl)amino]phenyl]azepane-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(5-amino-2-methylbenzoyl)amino]phenyl]azepane-1-carboxamide;hydrochloride
PubChem CID120628975
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC NameN-[4-[(5-amino-2-methylbenzoyl)amino]phenyl]azepane-1-carboxamide;hydrochloride
SMILESCc1ccc(N)cc1C(=O)Nc1ccc(NC(=O)N2CCCCCC2)cc1.Cl
InChIInChI=1S/C21H26N4O2.ClH/c1-15-6-7-16(22)14-19(15)20(26)23-17-8-10-18(11-9-17)24-21(27)25-12-4-2-3-5-13-25;/h6-11,14H,2-5,12-13,22H2,1H3,(H,23,26)(H,24,27);1H
InChIKeyVXTDALUEOQNJOL-UHFFFAOYSA-N
XLogP4.66
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[4-(azepan-1-ylmethyl)phenyl]-2-methylbenzamide;dihydrochloride
CID 120645609
5-amino-2-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide;hydrochloride
CID 120616618
2-methyl-5-(piperidine-1-carbonylamino)benzoic acid
CID 63653011
2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid
CID 63654397
N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 4216629
5-amino-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-methylbenzamide
CID 120647871
5-amino-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-2-methylbenzamide
CID 120620884
5-amino-2-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride
CID 120641536
5-amino-2-methyl-N-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]benzamide
CID 120620954
5-amino-2-methyl-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzamide
CID 120621130
5-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;hydrochloride
CID 120629308
5-amino-N-(4-cyanophenyl)-2-methylbenzamide
CID 61291527

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-amino-2-methylbenzoyl)amino]phenyl]azepane-1-carboxamide;hydrochloride?
The IUPAC name of N-[4-[(5-amino-2-methylbenzoyl)amino]phenyl]azepane-1-carboxamide;hydrochloride (CID 120628975) is N-[4-[(5-amino-2-methylbenzoyl)amino]phenyl]azepane-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[(5-amino-2-methylbenzoyl)amino]phenyl]azepane-1-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[(5-amino-2-methylbenzoyl)amino]phenyl]azepane-1-carboxamide;hydrochloride is Cc1ccc(N)cc1C(=O)Nc1ccc(NC(=O)N2CCCCCC2)cc1.Cl.
What is the InChIKey of N-[4-[(5-amino-2-methylbenzoyl)amino]phenyl]azepane-1-carboxamide;hydrochloride?
The InChIKey is VXTDALUEOQNJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2.ClH/c1-15-6-7-16(22)14-19(15)20(26)23-17-8-10-18(11-9-17)24-21(27)25-12-4-2-3-5-13-25;/h6-11,14H,2-5,12-13,22H2,1H3,(H,23,26)(H,24,27);1H.
What are the key properties of N-[4-[(5-amino-2-methylbenzoyl)amino]phenyl]azepane-1-carboxamide;hydrochloride?
N-[4-[(5-amino-2-methylbenzoyl)amino]phenyl]azepane-1-carboxamide;hydrochloride has a molecular weight of 402.93 g/mol, XLogP of 4.66, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-amino-2-methylbenzoyl)amino]phenyl]azepane-1-carboxamide;hydrochloride is sourced from PubChem (CID 120628975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).