4-[2-oxo-2-[1-(4-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid

C22H26N2O3 — CID 10570930

IUPAC4-[2-oxo-2-[1-(4-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid
SMILESCC(NC(=O)Cc1ccc(C(=O)O)cc1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H26N2O3/c1-16(18-9-11-20(12-10-18)24-13-3-2-4-14-24)23-21(25)15-17-5-7-19(8-6-17)22(26)27/h5-12,16H,2-4,13-15H2,1H3,(H,23,25)(H,26,27)
InChIKeyJCRRZXCTLDDUIQ-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.80
Rot. Bonds6

About 4-[2-oxo-2-[1-(4-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid

4-[2-oxo-2-[1-(4-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid (PubChem CID 10570930) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 4-[2-oxo-2-[1-(4-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-oxo-2-[1-(4-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid
PubChem CID10570930
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name4-[2-oxo-2-[1-(4-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid
SMILESCC(NC(=O)Cc1ccc(C(=O)O)cc1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H26N2O3/c1-16(18-9-11-20(12-10-18)24-13-3-2-4-14-24)23-21(25)15-17-5-7-19(8-6-17)22(26)27/h5-12,16H,2-4,13-15H2,1H3,(H,23,25)(H,26,27)
InChIKeyJCRRZXCTLDDUIQ-UHFFFAOYSA-N
XLogP3.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-N-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 100633286
4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid
CID 10501610
2-(4-ethylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125054369
2-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125044027
N-[1-(4-methoxyphenyl)ethyl]-4-piperidin-1-ylbenzamide
CID 43910482
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-piperidin-1-ylbenzamide
CID 28636051
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[1-(4-piperidin-1-ylphenyl)ethyl]acetamide
CID 43897263
N-(1-phenylethyl)-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109020180
N'-(1-phenylethyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide
CID 16891599
2-(3,4-dimethylphenyl)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 132654687
2-(N-acetyl-4-piperidin-1-ylanilino)-N-(1-phenylethyl)acetamide
CID 113177113
4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 97267629

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-[1-(4-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid?
The IUPAC name of 4-[2-oxo-2-[1-(4-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid (CID 10570930) is 4-[2-oxo-2-[1-(4-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-oxo-2-[1-(4-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-oxo-2-[1-(4-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid is CC(NC(=O)Cc1ccc(C(=O)O)cc1)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 4-[2-oxo-2-[1-(4-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid?
The InChIKey is JCRRZXCTLDDUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-16(18-9-11-20(12-10-18)24-13-3-2-4-14-24)23-21(25)15-17-5-7-19(8-6-17)22(26)27/h5-12,16H,2-4,13-15H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 4-[2-oxo-2-[1-(4-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid?
4-[2-oxo-2-[1-(4-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid has a molecular weight of 366.46 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-[1-(4-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid is sourced from PubChem (CID 10570930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).