2-[2-(1-cyclopentylethylamino)-2-oxoethyl]benzoic acid

C16H21NO3 — CID 104601586

IUPAC2-[2-(1-cyclopentylethylamino)-2-oxoethyl]benzoic acid
SMILESCC(NC(=O)Cc1ccccc1C(=O)O)C1CCCC1
InChIInChI=1S/C16H21NO3/c1-11(12-6-2-3-7-12)17-15(18)10-13-8-4-5-9-14(13)16(19)20/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyWITGPPHWRCUYNH-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.62
Rot. Bonds5

About 2-[2-(1-cyclopentylethylamino)-2-oxoethyl]benzoic acid

2-[2-(1-cyclopentylethylamino)-2-oxoethyl]benzoic acid (PubChem CID 104601586) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[2-(1-cyclopentylethylamino)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(1-cyclopentylethylamino)-2-oxoethyl]benzoic acid
PubChem CID104601586
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-[2-(1-cyclopentylethylamino)-2-oxoethyl]benzoic acid
SMILESCC(NC(=O)Cc1ccccc1C(=O)O)C1CCCC1
InChIInChI=1S/C16H21NO3/c1-11(12-6-2-3-7-12)17-15(18)10-13-8-4-5-9-14(13)16(19)20/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyWITGPPHWRCUYNH-UHFFFAOYSA-N
XLogP2.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-cyclohexylethyl)-2-(2-hydroxyphenyl)acetamide
CID 79039260
2-[2-(dicyclopropylmethylamino)-2-oxoethyl]benzoic acid
CID 115923634
2-(1-cyclopropylethylcarbamoyl)benzoic acid
CID 43533392
2-[2-[(3,4-dimethylcyclohexyl)amino]-2-oxoethyl]benzoic acid
CID 104601603
2-(2-aminoethyl)-N-[(1R)-1-cyclohexylethyl]benzamide
CID 81386074
2-[(cyclohexylamino)methyl]benzoic acid
CID 17156908
2-[2-[(2-methylsulfanylcyclohexyl)amino]-2-oxoethyl]benzoic acid
CID 103932697
2-[(cyclohexylamino)methyl]benzoic acid;hydrochloride
CID 17156907
2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid
CID 104601393
2-[2-oxo-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]ethyl]benzoic acid
CID 115923717
methyl 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]benzoate
CID 81386969
(2R)-2-amino-N-[(1S)-1-cyclohexylethyl]-3-phenylpropanamide
CID 81386066

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-cyclopentylethylamino)-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-(1-cyclopentylethylamino)-2-oxoethyl]benzoic acid (CID 104601586) is 2-[2-(1-cyclopentylethylamino)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-(1-cyclopentylethylamino)-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-(1-cyclopentylethylamino)-2-oxoethyl]benzoic acid is CC(NC(=O)Cc1ccccc1C(=O)O)C1CCCC1.
What is the InChIKey of 2-[2-(1-cyclopentylethylamino)-2-oxoethyl]benzoic acid?
The InChIKey is WITGPPHWRCUYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11(12-6-2-3-7-12)17-15(18)10-13-8-4-5-9-14(13)16(19)20/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(1-cyclopentylethylamino)-2-oxoethyl]benzoic acid?
2-[2-(1-cyclopentylethylamino)-2-oxoethyl]benzoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-cyclopentylethylamino)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 104601586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).