4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid

C17H23NO3 — CID 119183051

IUPAC4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
SMILESCN(CC1CCCC1)C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H23NO3/c1-18(12-14-4-2-3-5-14)16(19)11-8-13-6-9-15(10-7-13)17(20)21/h6-7,9-10,14H,2-5,8,11-12H2,1H3,(H,20,21)
InChIKeyPZWGVJAAIIPQBN-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.97
Rot. Bonds6

About 4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid

4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid (PubChem CID 119183051) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
PubChem CID119183051
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
SMILESCN(CC1CCCC1)C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H23NO3/c1-18(12-14-4-2-3-5-14)16(19)11-8-13-6-9-15(10-7-13)17(20)21/h6-7,9-10,14H,2-5,8,11-12H2,1H3,(H,20,21)
InChIKeyPZWGVJAAIIPQBN-UHFFFAOYSA-N
XLogP2.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
CID 119181808
4-[3-[methyl-[[(3S)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid
CID 124686756
4-[3-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]-3-oxopropyl]benzoic acid
CID 124686884
4-[3-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-oxopropyl]benzoic acid
CID 124686880
4-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzoic acid
CID 119179256
4-[[cyclopentylmethyl(methyl)carbamoyl]amino]benzoic acid
CID 63656761
4-[[[cyclopropylmethyl(methyl)carbamoyl]-methylamino]methyl]benzoic acid
CID 61209581
4-[cyclopentylmethyl(methyl)amino]-4-oxobutanoic acid
CID 63632290
4-[3-[2-(4-bromophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid
CID 119184024
4-[cyclohexylmethyl(methyl)amino]-4-oxobutanoic acid
CID 60949608
4-[3-[cyclopropyl(propan-2-yl)amino]-3-oxopropyl]benzoic acid
CID 119182940
N-[(3-bromocyclobutyl)methyl]-N-methyl-3-phenylpropanamide
CID 80672512

Frequently Asked Questions

What is the IUPAC name of 4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid (CID 119183051) is 4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid is CN(CC1CCCC1)C(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid?
The InChIKey is PZWGVJAAIIPQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-18(12-14-4-2-3-5-14)16(19)11-8-13-6-9-15(10-7-13)17(20)21/h6-7,9-10,14H,2-5,8,11-12H2,1H3,(H,20,21).
What are the key properties of 4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid?
4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119183051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).