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

C28H30N2O4 — CID 13281042

IUPAC4-[2-[[(4-methoxyphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
SMILESCOc1ccc(C(NC(=O)Cc2ccc(C(=O)O)cc2)c2ccccc2N2CCCCC2)cc1
InChIInChI=1S/C28H30N2O4/c1-34-23-15-13-21(14-16-23)27(24-7-3-4-8-25(24)30-17-5-2-6-18-30)29-26(31)19-20-9-11-22(12-10-20)28(32)33/h3-4,7-16,27H,2,5-6,17-19H2,1H3,(H,29,31)(H,32,33)
InChIKeyQUQUEVCWVIKUJR-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.83
Rot. Bonds8

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

4-[2-[[(4-methoxyphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid (PubChem CID 13281042) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-[2-[[(4-methoxyphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[(4-methoxyphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
PubChem CID13281042
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name4-[2-[[(4-methoxyphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
SMILESCOc1ccc(C(NC(=O)Cc2ccc(C(=O)O)cc2)c2ccccc2N2CCCCC2)cc1
InChIInChI=1S/C28H30N2O4/c1-34-23-15-13-21(14-16-23)27(24-7-3-4-8-25(24)30-17-5-2-6-18-30)29-26(31)19-20-9-11-22(12-10-20)28(32)33/h3-4,7-16,27H,2,5-6,17-19H2,1H3,(H,29,31)(H,32,33)
InChIKeyQUQUEVCWVIKUJR-UHFFFAOYSA-N
XLogP4.83
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-[[(4-methoxyphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid with MolForge

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Related Compounds

4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid
CID 10501610
ethyl 4-[2-[[(4-fluorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoate
CID 13281046
2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide
CID 135263084
ethyl 3-[4-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]phenyl]prop-2-enoate
CID 54215349
methyl 5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indole-3-carboxylate
CID 121438324
4-[2-[[cyclohexyl-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 10812749
2-[3-ethoxy-4-(hydroxymethyl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide
CID 54477020
2-[5-[2-oxo-2-[[phenyl-(2-piperidin-1-ylphenyl)methyl]amino]ethyl]-1H-indol-3-yl]acetic acid
CID 121438223
2-methyl-2-[4-[2-oxo-2-[[(1S)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]phenoxy]propanoic acid
CID 58625212
4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoyl chloride
CID 88722000
4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)ethylamino]ethyl]benzamide
CID 54161332
ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate
CID 10549439

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(4-methoxyphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[[(4-methoxyphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid (CID 13281042) is 4-[2-[[(4-methoxyphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[(4-methoxyphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[[(4-methoxyphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid is COc1ccc(C(NC(=O)Cc2ccc(C(=O)O)cc2)c2ccccc2N2CCCCC2)cc1.
What is the InChIKey of 4-[2-[[(4-methoxyphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is QUQUEVCWVIKUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-34-23-15-13-21(14-16-23)27(24-7-3-4-8-25(24)30-17-5-2-6-18-30)29-26(31)19-20-9-11-22(12-10-20)28(32)33/h3-4,7-16,27H,2,5-6,17-19H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 4-[2-[[(4-methoxyphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid?
4-[2-[[(4-methoxyphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 458.56 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(4-methoxyphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 13281042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).