4-[2-[1-[2-(4-methylpiperidin-1-yl)phenyl]butylamino]-2-oxoethyl]benzoic acid

C25H32N2O3 — CID 54156305

IUPAC4-[2-[1-[2-(4-methylpiperidin-1-yl)phenyl]butylamino]-2-oxoethyl]benzoic acid
SMILESCCCC(NC(=O)Cc1ccc(C(=O)O)cc1)c1ccccc1N1CCC(C)CC1
InChIInChI=1S/C25H32N2O3/c1-3-6-22(26-24(28)17-19-9-11-20(12-10-19)25(29)30)21-7-4-5-8-23(21)27-15-13-18(2)14-16-27/h4-5,7-12,18,22H,3,6,13-17H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyOLHAOOMSVZDVKE-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.82
Rot. Bonds8

About 4-[2-[1-[2-(4-methylpiperidin-1-yl)phenyl]butylamino]-2-oxoethyl]benzoic acid

4-[2-[1-[2-(4-methylpiperidin-1-yl)phenyl]butylamino]-2-oxoethyl]benzoic acid (PubChem CID 54156305) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 4-[2-[1-[2-(4-methylpiperidin-1-yl)phenyl]butylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-[2-(4-methylpiperidin-1-yl)phenyl]butylamino]-2-oxoethyl]benzoic acid
PubChem CID54156305
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name4-[2-[1-[2-(4-methylpiperidin-1-yl)phenyl]butylamino]-2-oxoethyl]benzoic acid
SMILESCCCC(NC(=O)Cc1ccc(C(=O)O)cc1)c1ccccc1N1CCC(C)CC1
InChIInChI=1S/C25H32N2O3/c1-3-6-22(26-24(28)17-19-9-11-20(12-10-19)25(29)30)21-7-4-5-8-23(21)27-15-13-18(2)14-16-27/h4-5,7-12,18,22H,3,6,13-17H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyOLHAOOMSVZDVKE-UHFFFAOYSA-N
XLogP4.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-[1-[2-(4-methylpiperidin-1-yl)phenyl]butylamino]-2-oxoethyl]benzoic acid with MolForge

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Related Compounds

2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)butylamino]ethyl]phenyl]acetic acid
CID 54544553
4-[2-[1-(4-fluoro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid
CID 54293005
4-[2-[1-(5-fluoro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid
CID 54356006
4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid
CID 10501610
4-[2-[[cyclohexyl-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 10812749
ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]butylamino]-2-oxoethyl]-2-ethoxybenzoate
CID 21261792
3-ethoxy-3-oxo-2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)pentylamino]ethyl]phenoxy]propanoic acid
CID 58625223
N-ethyl-1-[2-(4-methylpiperidin-1-yl)phenyl]propan-1-amine
CID 112677727
ethyl 4-[2-[[2-methoxy-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]benzoate
CID 13302128
4-[2-[[(4-methoxyphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 13281042
4-[4-(2-piperidin-1-ylphenyl)heptyl]benzoic acid
CID 10762287
1-[(1S)-1-phenylethyl]-3-[(1S)-1-(2-piperidin-1-ylphenyl)butyl]urea
CID 10595902

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[2-(4-methylpiperidin-1-yl)phenyl]butylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[1-[2-(4-methylpiperidin-1-yl)phenyl]butylamino]-2-oxoethyl]benzoic acid (CID 54156305) is 4-[2-[1-[2-(4-methylpiperidin-1-yl)phenyl]butylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-[2-(4-methylpiperidin-1-yl)phenyl]butylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[1-[2-(4-methylpiperidin-1-yl)phenyl]butylamino]-2-oxoethyl]benzoic acid is CCCC(NC(=O)Cc1ccc(C(=O)O)cc1)c1ccccc1N1CCC(C)CC1.
What is the InChIKey of 4-[2-[1-[2-(4-methylpiperidin-1-yl)phenyl]butylamino]-2-oxoethyl]benzoic acid?
The InChIKey is OLHAOOMSVZDVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-3-6-22(26-24(28)17-19-9-11-20(12-10-19)25(29)30)21-7-4-5-8-23(21)27-15-13-18(2)14-16-27/h4-5,7-12,18,22H,3,6,13-17H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 4-[2-[1-[2-(4-methylpiperidin-1-yl)phenyl]butylamino]-2-oxoethyl]benzoic acid?
4-[2-[1-[2-(4-methylpiperidin-1-yl)phenyl]butylamino]-2-oxoethyl]benzoic acid has a molecular weight of 408.54 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[2-(4-methylpiperidin-1-yl)phenyl]butylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 54156305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).