2-(azepane-2-carbonylamino)-4-methoxybenzoic acid

C15H20N2O4 — CID 115411626

IUPAC2-(azepane-2-carbonylamino)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)C2CCCCCN2)c1
InChIInChI=1S/C15H20N2O4/c1-21-10-6-7-11(15(19)20)13(9-10)17-14(18)12-5-3-2-4-8-16-12/h6-7,9,12,16H,2-5,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyUYTBSYJVZLPUIV-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.86
Rot. Bonds4

About 2-(azepane-2-carbonylamino)-4-methoxybenzoic acid

2-(azepane-2-carbonylamino)-4-methoxybenzoic acid (PubChem CID 115411626) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-(azepane-2-carbonylamino)-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(azepane-2-carbonylamino)-4-methoxybenzoic acid
PubChem CID115411626
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name2-(azepane-2-carbonylamino)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)C2CCCCCN2)c1
InChIInChI=1S/C15H20N2O4/c1-21-10-6-7-11(15(19)20)13(9-10)17-14(18)12-5-3-2-4-8-16-12/h6-7,9,12,16H,2-5,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyUYTBSYJVZLPUIV-UHFFFAOYSA-N
XLogP1.86
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid
CID 104914466
4-methoxy-2-[[(2R)-pyrrolidine-2-carbonyl]amino]benzoic acid
CID 103871126
5-methoxy-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid
CID 104914464
N-(2-fluoro-5-methoxyphenyl)piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 167828177
(2R)-N-(2-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxamide
CID 113264214
(2R)-N-(4-methoxy-2-methylphenyl)pyrrolidine-2-carboxamide
CID 92930229
(2S)-N-(2-hydroxy-4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 102695287
(2R)-N-(3-methoxyphenyl)azepane-2-carboxamide
CID 124509646
N-(4-methoxy-2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119281659
3-(azepane-2-carbonylamino)-4-methoxybenzoic acid
CID 64568363
4,5-difluoro-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid
CID 104913876
N-(4-methoxyphenyl)piperidine-2-carboxamide;hydrochloride
CID 56832268

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-2-carbonylamino)-4-methoxybenzoic acid?
The IUPAC name of 2-(azepane-2-carbonylamino)-4-methoxybenzoic acid (CID 115411626) is 2-(azepane-2-carbonylamino)-4-methoxybenzoic acid.
What is the SMILES notation for 2-(azepane-2-carbonylamino)-4-methoxybenzoic acid?
The canonical SMILES for 2-(azepane-2-carbonylamino)-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(NC(=O)C2CCCCCN2)c1.
What is the InChIKey of 2-(azepane-2-carbonylamino)-4-methoxybenzoic acid?
The InChIKey is UYTBSYJVZLPUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-21-10-6-7-11(15(19)20)13(9-10)17-14(18)12-5-3-2-4-8-16-12/h6-7,9,12,16H,2-5,8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-(azepane-2-carbonylamino)-4-methoxybenzoic acid?
2-(azepane-2-carbonylamino)-4-methoxybenzoic acid has a molecular weight of 292.33 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-2-carbonylamino)-4-methoxybenzoic acid is sourced from PubChem (CID 115411626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).