4-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid

C30H40N2O4 — CID 10648847

IUPAC4-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid
SMILESCCOc1cc(CC(=O)NC(CC2CCCCC2)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIInChI=1S/C30H40N2O4/c1-2-36-28-20-23(15-16-25(28)30(34)35)21-29(33)31-26(19-22-11-5-3-6-12-22)24-13-7-8-14-27(24)32-17-9-4-10-18-32/h7-8,13-16,20,22,26H,2-6,9-12,17-19,21H2,1H3,(H,31,33)(H,34,35)
InChIKeyZKJHFYHKVSOUCZ-UHFFFAOYSA-N
MW492.66 g/mol
LogP6.14
Rot. Bonds10

About 4-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid

4-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid (PubChem CID 10648847) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is 4-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid.

Molecular Properties

Compound Name4-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid
PubChem CID10648847
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Name4-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid
SMILESCCOc1cc(CC(=O)NC(CC2CCCCC2)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIInChI=1S/C30H40N2O4/c1-2-36-28-20-23(15-16-25(28)30(34)35)21-29(33)31-26(19-22-11-5-3-6-12-22)24-13-7-8-14-27(24)32-17-9-4-10-18-32/h7-8,13-16,20,22,26H,2-6,9-12,17-19,21H2,1H3,(H,31,33)(H,34,35)
InChIKeyZKJHFYHKVSOUCZ-UHFFFAOYSA-N
XLogP6.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid with MolForge

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Related Compounds

ethyl 4-[2-[[2-cyclobutyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoate
CID 10529183
2-ethoxy-4-[2-oxo-2-[[1-(2-piperidin-1-ylphenyl)-2-propan-2-yloxyethyl]amino]ethyl]benzoic acid
CID 70438771
2-ethoxy-4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)but-3-ynylamino]ethyl]benzoic acid
CID 21261795
ethyl 2-ethoxy-4-[2-oxo-2-[[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]benzoate
CID 21261858
ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]butylamino]-2-oxoethyl]-2-ethoxybenzoate
CID 21261792
2-ethoxy-4-[3-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-3-oxopropyl]benzoic acid
CID 143560523
2-(3-ethoxy-4-ethylphenyl)-N-[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]acetamide
CID 19025005
ethyl 2-ethoxy-4-[2-[[3-ethoxy-1-(2-piperidin-1-ylphenyl)propyl]amino]-2-oxoethyl]benzoate
CID 152593308
2-carbamimidoyl-1,1-dimethylguanidine;2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid
CID 176540437
3-[5-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
CID 121438366
[3-(nitrooxymethyl)phenyl]methyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate
CID 118726958
2-[3-ethoxy-4-(hydroxymethyl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide
CID 54477020

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid?
The IUPAC name of 4-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid (CID 10648847) is 4-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid.
What is the SMILES notation for 4-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid?
The canonical SMILES for 4-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid is CCOc1cc(CC(=O)NC(CC2CCCCC2)c2ccccc2N2CCCCC2)ccc1C(=O)O.
What is the InChIKey of 4-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid?
The InChIKey is ZKJHFYHKVSOUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-2-36-28-20-23(15-16-25(28)30(34)35)21-29(33)31-26(19-22-11-5-3-6-12-22)24-13-7-8-14-27(24)32-17-9-4-10-18-32/h7-8,13-16,20,22,26H,2-6,9-12,17-19,21H2,1H3,(H,31,33)(H,34,35).
What are the key properties of 4-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid?
4-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid has a molecular weight of 492.66 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid is sourced from PubChem (CID 10648847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).