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

C27H34N2O3 — CID 10812749

IUPAC4-[2-[[cyclohexyl-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccc(C(=O)O)cc1)NC(c1ccccc1N1CCCCC1)C1CCCCC1
InChIInChI=1S/C27H34N2O3/c30-25(19-20-13-15-22(16-14-20)27(31)32)28-26(21-9-3-1-4-10-21)23-11-5-6-12-24(23)29-17-7-2-8-18-29/h5-6,11-16,21,26H,1-4,7-10,17-19H2,(H,28,30)(H,31,32)
InChIKeyDTAYQSVAVGWOQJ-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.36
Rot. Bonds7

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

4-[2-[[cyclohexyl-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid (PubChem CID 10812749) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 4-[2-[[cyclohexyl-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[cyclohexyl-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
PubChem CID10812749
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name4-[2-[[cyclohexyl-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccc(C(=O)O)cc1)NC(c1ccccc1N1CCCCC1)C1CCCCC1
InChIInChI=1S/C27H34N2O3/c30-25(19-20-13-15-22(16-14-20)27(31)32)28-26(21-9-3-1-4-10-21)23-11-5-6-12-24(23)29-17-7-2-8-18-29/h5-6,11-16,21,26H,1-4,7-10,17-19H2,(H,28,30)(H,31,32)
InChIKeyDTAYQSVAVGWOQJ-UHFFFAOYSA-N
XLogP5.36
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-[[cyclohexyl-(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
4-[2-[[(4-methoxyphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 13281042
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
4-[2-[1-[2-(4-methylpiperidin-1-yl)phenyl]butylamino]-2-oxoethyl]benzoic acid
CID 54156305
2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)butylamino]ethyl]phenyl]acetic acid
CID 54544553
3-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid
CID 10595062
ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate
CID 10549439
2-methyl-2-[4-[2-oxo-2-[[(1S)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]phenoxy]propanoic acid
CID 58625212
2-(4-aminophenyl)-N-[cyclopentyl-(2-fluorophenyl)methyl]acetamide
CID 119815702
4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)propylamino]-2-oxoethyl]benzoic acid
CID 13084550
4-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid
CID 10648847

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[cyclohexyl-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[[cyclohexyl-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid (CID 10812749) is 4-[2-[[cyclohexyl-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[cyclohexyl-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[[cyclohexyl-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid is O=C(Cc1ccc(C(=O)O)cc1)NC(c1ccccc1N1CCCCC1)C1CCCCC1.
What is the InChIKey of 4-[2-[[cyclohexyl-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is DTAYQSVAVGWOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c30-25(19-20-13-15-22(16-14-20)27(31)32)28-26(21-9-3-1-4-10-21)23-11-5-6-12-24(23)29-17-7-2-8-18-29/h5-6,11-16,21,26H,1-4,7-10,17-19H2,(H,28,30)(H,31,32).
What are the key properties of 4-[2-[[cyclohexyl-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid?
4-[2-[[cyclohexyl-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 434.58 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[cyclohexyl-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 10812749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).