3-[3-(azepan-1-yl)propanoylamino]benzoic acid

C16H22N2O3 — CID 53215946

IUPAC3-[3-(azepan-1-yl)propanoylamino]benzoic acid
SMILESO=C(CCN1CCCCCC1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H22N2O3/c19-15(8-11-18-9-3-1-2-4-10-18)17-14-7-5-6-13(12-14)16(20)21/h5-7,12H,1-4,8-11H2,(H,17,19)(H,20,21)
InChIKeyWOTWVMNJKZTQIN-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.59
Rot. Bonds5

About 3-[3-(azepan-1-yl)propanoylamino]benzoic acid

3-[3-(azepan-1-yl)propanoylamino]benzoic acid (PubChem CID 53215946) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[3-(azepan-1-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[3-(azepan-1-yl)propanoylamino]benzoic acid
PubChem CID53215946
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[3-(azepan-1-yl)propanoylamino]benzoic acid
SMILESO=C(CCN1CCCCCC1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H22N2O3/c19-15(8-11-18-9-3-1-2-4-10-18)17-14-7-5-6-13(12-14)16(20)21/h5-7,12H,1-4,8-11H2,(H,17,19)(H,20,21)
InChIKeyWOTWVMNJKZTQIN-UHFFFAOYSA-N
XLogP2.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chlorophenyl)-3-piperidin-1-ylpropanamide chloride
CID 53313683
ethane;N-(3-methylphenyl)-3-piperidin-1-ylpropanamide
CID 143383579
molecular hydrogen;3-piperidin-1-yl-N-(3-propan-2-ylphenyl)propanamide
CID 142203211
(2R)-2-amino-N-[3-(3-piperidin-1-ylpropanoylamino)phenyl]propanamide
CID 119883310
3-[4-[3-(3-bromoanilino)-3-oxopropyl]piperazin-1-yl]-N-(3-bromophenyl)propanamide;dihydrochloride
CID 126478468
1-[3-oxo-3-[3-[2-(2-piperidin-1-ylethylamino)acetyl]anilino]propyl]piperidine-4-carboxamide
CID 123300993
1-[3-[3-[methyl(2-piperidin-1-ylethyl)carbamoyl]anilino]-3-oxopropyl]piperidine-4-carboxamide
CID 123452314
3-[[2-(azepan-1-yl)acetyl]amino]benzamide
CID 54814769
N-(3,4-dimethylphenyl)-3-piperidin-1-ylpropanamide
CID 771569
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
N-(3,4-dimethylphenyl)-3-piperidin-1-ylpropanamide;oxalic acid
CID 171154670
N-(3-aminophenyl)-4-(azocan-1-yl)butanamide
CID 28799889

Frequently Asked Questions

What is the IUPAC name of 3-[3-(azepan-1-yl)propanoylamino]benzoic acid?
The IUPAC name of 3-[3-(azepan-1-yl)propanoylamino]benzoic acid (CID 53215946) is 3-[3-(azepan-1-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 3-[3-(azepan-1-yl)propanoylamino]benzoic acid?
The canonical SMILES for 3-[3-(azepan-1-yl)propanoylamino]benzoic acid is O=C(CCN1CCCCCC1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-(azepan-1-yl)propanoylamino]benzoic acid?
The InChIKey is WOTWVMNJKZTQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-15(8-11-18-9-3-1-2-4-10-18)17-14-7-5-6-13(12-14)16(20)21/h5-7,12H,1-4,8-11H2,(H,17,19)(H,20,21).
What are the key properties of 3-[3-(azepan-1-yl)propanoylamino]benzoic acid?
3-[3-(azepan-1-yl)propanoylamino]benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azepan-1-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 53215946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).