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

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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).