4-[2-[[(3-methylphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid

C28H30N2O3 — CID 3021463

IUPAC4-[2-[[(3-methylphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
SMILESCc1cccc(C(NC(=O)Cc2ccc(C(=O)O)cc2)c2ccccc2N2CCCCC2)c1
InChIInChI=1S/C28H30N2O3/c1-20-8-7-9-23(18-20)27(24-10-3-4-11-25(24)30-16-5-2-6-17-30)29-26(31)19-21-12-14-22(15-13-21)28(32)33/h3-4,7-15,18,27H,2,5-6,16-17,19H2,1H3,(H,29,31)(H,32,33)
InChIKeyXZGWQUCHZYGSHG-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.13
Rot. Bonds7

About 4-[2-[[(3-methylphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid

4-[2-[[(3-methylphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid (PubChem CID 3021463) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[2-[[(3-methylphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[(3-methylphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
PubChem CID3021463
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name4-[2-[[(3-methylphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
SMILESCc1cccc(C(NC(=O)Cc2ccc(C(=O)O)cc2)c2ccccc2N2CCCCC2)c1
InChIInChI=1S/C28H30N2O3/c1-20-8-7-9-23(18-20)27(24-10-3-4-11-25(24)30-16-5-2-6-17-30)29-26(31)19-21-12-14-22(15-13-21)28(32)33/h3-4,7-15,18,27H,2,5-6,16-17,19H2,1H3,(H,29,31)(H,32,33)
InChIKeyXZGWQUCHZYGSHG-UHFFFAOYSA-N
XLogP5.13
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3-methylphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[[(3-methylphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid (CID 3021463) is 4-[2-[[(3-methylphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[(3-methylphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[[(3-methylphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid is Cc1cccc(C(NC(=O)Cc2ccc(C(=O)O)cc2)c2ccccc2N2CCCCC2)c1.
What is the InChIKey of 4-[2-[[(3-methylphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is XZGWQUCHZYGSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-20-8-7-9-23(18-20)27(24-10-3-4-11-25(24)30-16-5-2-6-17-30)29-26(31)19-21-12-14-22(15-13-21)28(32)33/h3-4,7-15,18,27H,2,5-6,16-17,19H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 4-[2-[[(3-methylphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid?
4-[2-[[(3-methylphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 442.56 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(3-methylphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 3021463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).