4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid

C25H32N2O3 — CID 10501610

IUPAC4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid
SMILESCC(NC(=O)Cc1ccc(C(=O)O)cc1)c1ccccc1N1CCCCCCCC1
InChIInChI=1S/C25H32N2O3/c1-19(26-24(28)18-20-12-14-21(15-13-20)25(29)30)22-10-6-7-11-23(22)27-16-8-4-2-3-5-9-17-27/h6-7,10-15,19H,2-5,8-9,16-18H2,1H3,(H,26,28)(H,29,30)
InChIKeyLJFPXOATIGPVGQ-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.97
Rot. Bonds6

About 4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid

4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid (PubChem CID 10501610) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid
PubChem CID10501610
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid
SMILESCC(NC(=O)Cc1ccc(C(=O)O)cc1)c1ccccc1N1CCCCCCCC1
InChIInChI=1S/C25H32N2O3/c1-19(26-24(28)18-20-12-14-21(15-13-20)25(29)30)22-10-6-7-11-23(22)27-16-8-4-2-3-5-9-17-27/h6-7,10-15,19H,2-5,8-9,16-18H2,1H3,(H,26,28)(H,29,30)
InChIKeyLJFPXOATIGPVGQ-UHFFFAOYSA-N
XLogP4.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
N-[1-(2-piperidin-1-ylphenyl)ethyl]-2-(4-sulfamoylphenyl)acetamide
CID 10621090
4-[2-[[cyclohexyl-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 10812749
4-[2-[[(4-methoxyphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 13281042
4-[2-oxo-2-[1-(4-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid
CID 10570930
2-(4-hydroxyphenyl)-N-[(1S)-1-(2-morpholin-4-ylphenyl)ethyl]acetamide
CID 97225853
2-[4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)butylamino]ethyl]phenyl]acetic acid
CID 54544553
methyl 4-[2-[1-[2-(azonan-1-yl)-5-chlorophenyl]ethylamino]-2-oxoethyl]benzoate
CID 11798080

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid (CID 10501610) is 4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid is CC(NC(=O)Cc1ccc(C(=O)O)cc1)c1ccccc1N1CCCCCCCC1.
What is the InChIKey of 4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid?
The InChIKey is LJFPXOATIGPVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-19(26-24(28)18-20-12-14-21(15-13-20)25(29)30)22-10-6-7-11-23(22)27-16-8-4-2-3-5-9-17-27/h6-7,10-15,19H,2-5,8-9,16-18H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid?
4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid has a molecular weight of 408.54 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 10501610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).