4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid

C16H22N2O3 — CID 61188179

IUPAC4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)N1CCCCCC1
InChIInChI=1S/C16H22N2O3/c1-17(16(21)18-10-4-2-3-5-11-18)12-13-6-8-14(9-7-13)15(19)20/h6-9H,2-5,10-12H2,1H3,(H,19,20)
InChIKeyVGWDWVDOKPMUMP-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.81
Rot. Bonds3

About 4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid

4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid (PubChem CID 61188179) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid
PubChem CID61188179
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)N1CCCCCC1
InChIInChI=1S/C16H22N2O3/c1-17(16(21)18-10-4-2-3-5-11-18)12-13-6-8-14(9-7-13)15(19)20/h6-9H,2-5,10-12H2,1H3,(H,19,20)
InChIKeyVGWDWVDOKPMUMP-UHFFFAOYSA-N
XLogP2.81
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61187481
4-[[methyl(piperazine-1-carbonyl)amino]methyl]benzoic acid
CID 61405190
N-[[4-(aminomethyl)phenyl]methyl]-N-methylazepane-1-carboxamide
CID 79152363
4-[[(4-aminopiperidine-1-carbonyl)-methylamino]methyl]benzoic acid
CID 61402615
4-[[3,6-dihydro-2H-pyridine-1-carbonyl(methyl)amino]methyl]benzoic acid
CID 114411559
4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid
CID 60977939
4-[methyl(pyrrolidine-1-carbonyl)amino]benzoic acid
CID 104698233
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide
CID 79161452
(3S)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81117692
4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid
CID 54886018
4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid
CID 60977930
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089

Frequently Asked Questions

What is the IUPAC name of 4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid (CID 61188179) is 4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C(=O)N1CCCCCC1.
What is the InChIKey of 4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid?
The InChIKey is VGWDWVDOKPMUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-17(16(21)18-10-4-2-3-5-11-18)12-13-6-8-14(9-7-13)15(19)20/h6-9H,2-5,10-12H2,1H3,(H,19,20).
What are the key properties of 4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid?
4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid is sourced from PubChem (CID 61188179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).