4-[2-[methyl-[1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid

C25H32N2O3 — CID 10597597

IUPAC4-[2-[methyl-[1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid
SMILESCCCC(c1ccccc1N1CCCCC1)N(C)C(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H32N2O3/c1-3-9-22(21-10-5-6-11-23(21)27-16-7-4-8-17-27)26(2)24(28)18-19-12-14-20(15-13-19)25(29)30/h5-6,10-15,22H,3-4,7-9,16-18H2,1-2H3,(H,29,30)
InChIKeyFUZDAFJEXALJNR-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.92
Rot. Bonds8

About 4-[2-[methyl-[1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid

4-[2-[methyl-[1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid (PubChem CID 10597597) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 4-[2-[methyl-[1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[methyl-[1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid
PubChem CID10597597
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name4-[2-[methyl-[1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid
SMILESCCCC(c1ccccc1N1CCCCC1)N(C)C(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H32N2O3/c1-3-9-22(21-10-5-6-11-23(21)27-16-7-4-8-17-27)26(2)24(28)18-19-12-14-20(15-13-19)25(29)30/h5-6,10-15,22H,3-4,7-9,16-18H2,1-2H3,(H,29,30)
InChIKeyFUZDAFJEXALJNR-UHFFFAOYSA-N
XLogP4.92
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl-[1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[methyl-[1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid (CID 10597597) is 4-[2-[methyl-[1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[methyl-[1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[methyl-[1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid is CCCC(c1ccccc1N1CCCCC1)N(C)C(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[methyl-[1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is FUZDAFJEXALJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-3-9-22(21-10-5-6-11-23(21)27-16-7-4-8-17-27)26(2)24(28)18-19-12-14-20(15-13-19)25(29)30/h5-6,10-15,22H,3-4,7-9,16-18H2,1-2H3,(H,29,30).
What are the key properties of 4-[2-[methyl-[1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid?
4-[2-[methyl-[1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 408.54 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl-[1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 10597597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).