4-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzoic acid

C18H25NO3 — CID 119179256

IUPAC4-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzoic acid
SMILESCCN(C(=O)CCc1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C18H25NO3/c1-2-19(16-6-4-3-5-7-16)17(20)13-10-14-8-11-15(12-9-14)18(21)22/h8-9,11-12,16H,2-7,10,13H2,1H3,(H,21,22)
InChIKeyORKDRVPLCWMTPK-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.50
Rot. Bonds6

About 4-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzoic acid

4-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzoic acid (PubChem CID 119179256) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 4-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzoic acid
PubChem CID119179256
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name4-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzoic acid
SMILESCCN(C(=O)CCc1ccc(C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C18H25NO3/c1-2-19(16-6-4-3-5-7-16)17(20)13-10-14-8-11-15(12-9-14)18(21)22/h8-9,11-12,16H,2-7,10,13H2,1H3,(H,21,22)
InChIKeyORKDRVPLCWMTPK-UHFFFAOYSA-N
XLogP3.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclohexyl-N-ethyl-3-phenylpropanamide
CID 670110
4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
CID 119183051
4-[3-[tert-butyl(ethyl)amino]-3-oxopropyl]benzoic acid
CID 82071551
4-[[cyclopentyl(diethylcarbamoyl)amino]methyl]benzoic acid
CID 160816137
4-[3-[cyclopropyl(propan-2-yl)amino]-3-oxopropyl]benzoic acid
CID 119182940
4-[[acetyl(cyclopentyl)amino]methyl]benzoic acid
CID 20982029
4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
CID 119181808
N-(2-chloroethyl)-N-cyclopentyl-3-(4-methylphenyl)propanamide
CID 63391778
N-cyclopentyl-N-ethyl-3-(3-fluoro-4-methoxyphenyl)propanamide
CID 134060945
N,N'-dicyclohexyl-N,N'-diethyltetradecanediamide
CID 20752264
4-[3-(N-ethylanilino)-3-oxopropyl]benzoic acid
CID 82071678
3-(2-aminophenyl)-N-cyclopentyl-N-ethylpropanamide
CID 43541570

Frequently Asked Questions

What is the IUPAC name of 4-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzoic acid (CID 119179256) is 4-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzoic acid is CCN(C(=O)CCc1ccc(C(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 4-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzoic acid?
The InChIKey is ORKDRVPLCWMTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-2-19(16-6-4-3-5-7-16)17(20)13-10-14-8-11-15(12-9-14)18(21)22/h8-9,11-12,16H,2-7,10,13H2,1H3,(H,21,22).
What are the key properties of 4-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzoic acid?
4-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzoic acid has a molecular weight of 303.40 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119179256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).