4-[2-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]ethyl]benzoic acid

C21H25N3O3 — CID 119136838

IUPAC4-[2-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)c2ccc(N3CCCCCC3)nc2)cc1
InChIInChI=1S/C21H25N3O3/c25-20(22-12-11-16-5-7-17(8-6-16)21(26)27)18-9-10-19(23-15-18)24-13-3-1-2-4-14-24/h5-10,15H,1-4,11-14H2,(H,22,25)(H,26,27)
InChIKeyNLHNAKLIFXVZKK-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.13
Rot. Bonds6

About 4-[2-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]ethyl]benzoic acid

4-[2-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 119136838) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[2-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID119136838
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name4-[2-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)c2ccc(N3CCCCCC3)nc2)cc1
InChIInChI=1S/C21H25N3O3/c25-20(22-12-11-16-5-7-17(8-6-16)21(26)27)18-9-10-19(23-15-18)24-13-3-1-2-4-14-24/h5-10,15H,1-4,11-14H2,(H,22,25)(H,26,27)
InChIKeyNLHNAKLIFXVZKK-UHFFFAOYSA-N
XLogP3.13
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-6-(azepan-1-yl)pyridine-3-carboxamide
CID 119382780
6-piperidin-1-ylpyridine-3-carboxylic acid
CID 2794761
N-[2-(ethylamino)ethyl]-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 119505612
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2-phenylethyl)pyridine-3-carboxamide
CID 109158294
N-(3-hydroxybutyl)-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 111433799
6-(azepan-1-yl)-N-(3-hydroxy-4-methylpentyl)pyridine-3-carboxamide
CID 111460670
N-(3-aminobutyl)-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 119495810
N-[2-(4-methoxyphenyl)ethyl]-6-(3-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 109159052
6-(azepan-1-yl)-N-[2-(pyrazin-2-ylamino)ethyl]pyridine-3-carboxamide
CID 37109544
6-(azepan-1-yl)-N-[2-(4-fluorophenoxy)ethyl]pyridine-3-carboxamide
CID 37360268
5-(azepan-1-yl)-N-[2-(4-chlorophenyl)ethyl]pyrazine-2-carboxamide
CID 109285779
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-ethylbenzamide
CID 71842562

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]ethyl]benzoic acid (CID 119136838) is 4-[2-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]ethyl]benzoic acid is O=C(O)c1ccc(CCNC(=O)c2ccc(N3CCCCCC3)nc2)cc1.
What is the InChIKey of 4-[2-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is NLHNAKLIFXVZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-20(22-12-11-16-5-7-17(8-6-16)21(26)27)18-9-10-19(23-15-18)24-13-3-1-2-4-14-24/h5-10,15H,1-4,11-14H2,(H,22,25)(H,26,27).
What are the key properties of 4-[2-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]ethyl]benzoic acid?
4-[2-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 367.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-(azepan-1-yl)pyridine-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 119136838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).