4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid

C17H23NO3 — CID 119165577

IUPAC4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid
SMILESO=C(CCCC1CCCC1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H23NO3/c19-16(7-3-6-13-4-1-2-5-13)18-12-14-8-10-15(11-9-14)17(20)21/h8-11,13H,1-7,12H2,(H,18,19)(H,20,21)
InChIKeyOKLYHJMQUHLMIQ-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.36
Rot. Bonds7

About 4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid

4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid (PubChem CID 119165577) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid
PubChem CID119165577
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid
SMILESO=C(CCCC1CCCC1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H23NO3/c19-16(7-3-6-13-4-1-2-5-13)18-12-14-8-10-15(11-9-14)17(20)21/h8-11,13H,1-7,12H2,(H,18,19)(H,20,21)
InChIKeyOKLYHJMQUHLMIQ-UHFFFAOYSA-N
XLogP3.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid
CID 113265035
4-cyclohexyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]butanamide
CID 24560673
4-[(4-cyclopentylbutylamino)methyl]benzoic acid
CID 122031644
4-(4-cyclohexylbutanoylamino)benzoic acid
CID 10803376
N-[[4-(chloromethyl)phenyl]methyl]-3-cyclopentylpropanamide
CID 107233470
4-[[[5-(ethylamino)-5-oxopentanoyl]amino]methyl]benzoic acid
CID 119165562
4-[[3-(oxolan-3-yl)propanoylamino]methyl]benzoic acid
CID 119353374
3-cyclohexyl-N-[(4-fluorophenyl)methyl]propanamide
CID 803650
(3S)-4-azido-3-[[4-[(4-cyclohexylbutanoylamino)methyl]benzoyl]amino]butanoic acid
CID 24882496
4-[2-(3-cyclobutylpropanoylamino)ethyl]benzoic acid
CID 120512953
4-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513
4-[[(5-oxo-5-phenylpentanoyl)amino]methyl]benzoic acid
CID 108796178

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid?
The IUPAC name of 4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid (CID 119165577) is 4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid is O=C(CCCC1CCCC1)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid?
The InChIKey is OKLYHJMQUHLMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c19-16(7-3-6-13-4-1-2-5-13)18-12-14-8-10-15(11-9-14)17(20)21/h8-11,13H,1-7,12H2,(H,18,19)(H,20,21).
What are the key properties of 4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid?
4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid is sourced from PubChem (CID 119165577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).