4-[[(3-pyrrolidin-1-ylazepane-1-carbonyl)amino]methyl]benzoic acid

C19H27N3O3 — CID 122019519

IUPAC4-[[(3-pyrrolidin-1-ylazepane-1-carbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCCCC(N3CCCC3)C2)cc1
InChIInChI=1S/C19H27N3O3/c23-18(24)16-8-6-15(7-9-16)13-20-19(25)22-12-2-1-5-17(14-22)21-10-3-4-11-21/h6-9,17H,1-5,10-14H2,(H,20,25)(H,23,24)
InChIKeyCQFRVITZSZQHDI-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.54
Rot. Bonds4

About 4-[[(3-pyrrolidin-1-ylazepane-1-carbonyl)amino]methyl]benzoic acid

4-[[(3-pyrrolidin-1-ylazepane-1-carbonyl)amino]methyl]benzoic acid (PubChem CID 122019519) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-[[(3-pyrrolidin-1-ylazepane-1-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-pyrrolidin-1-ylazepane-1-carbonyl)amino]methyl]benzoic acid
PubChem CID122019519
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name4-[[(3-pyrrolidin-1-ylazepane-1-carbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N2CCCCC(N3CCCC3)C2)cc1
InChIInChI=1S/C19H27N3O3/c23-18(24)16-8-6-15(7-9-16)13-20-19(25)22-12-2-1-5-17(14-22)21-10-3-4-11-21/h6-9,17H,1-5,10-14H2,(H,20,25)(H,23,24)
InChIKeyCQFRVITZSZQHDI-UHFFFAOYSA-N
XLogP2.54
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020589
4-[[(3-methylsulfonylazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122020615
4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 61403953
N-benzyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 71192982
4-[[[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carbonyl]amino]methyl]benzoic acid
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4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 63550040
4-[[[3-(benzamidomethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020331
4-[[(2-cyclohexylmorpholine-4-carbonyl)amino]methyl]benzoic acid
CID 122020818
4-[[[3-(pentan-2-ylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019649
(3S)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide
CID 95168266
N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide
CID 56800974
4-cyclopentyl-N-[(4-methylphenyl)methyl]-1,4-diazepane-1-carboxamide;formic acid
CID 154914956

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-pyrrolidin-1-ylazepane-1-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-pyrrolidin-1-ylazepane-1-carbonyl)amino]methyl]benzoic acid (CID 122019519) is 4-[[(3-pyrrolidin-1-ylazepane-1-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-pyrrolidin-1-ylazepane-1-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-pyrrolidin-1-ylazepane-1-carbonyl)amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)N2CCCCC(N3CCCC3)C2)cc1.
What is the InChIKey of 4-[[(3-pyrrolidin-1-ylazepane-1-carbonyl)amino]methyl]benzoic acid?
The InChIKey is CQFRVITZSZQHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c23-18(24)16-8-6-15(7-9-16)13-20-19(25)22-12-2-1-5-17(14-22)21-10-3-4-11-21/h6-9,17H,1-5,10-14H2,(H,20,25)(H,23,24).
What are the key properties of 4-[[(3-pyrrolidin-1-ylazepane-1-carbonyl)amino]methyl]benzoic acid?
4-[[(3-pyrrolidin-1-ylazepane-1-carbonyl)amino]methyl]benzoic acid has a molecular weight of 345.44 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-pyrrolidin-1-ylazepane-1-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122019519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).