4-[1-(5-amino-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid

C22H27N3O3 — CID 54031071

IUPAC4-[1-(5-amino-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid
SMILESCCNC(=O)C(c1ccc(C(=O)O)cc1)c1cc(N)ccc1N1CCCCC1
InChIInChI=1S/C22H27N3O3/c1-2-24-21(26)20(15-6-8-16(9-7-15)22(27)28)18-14-17(23)10-11-19(18)25-12-4-3-5-13-25/h6-11,14,20H,2-5,12-13,23H2,1H3,(H,24,26)(H,27,28)
InChIKeyLFQGBCUCENBBNK-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.23
Rot. Bonds6

About 4-[1-(5-amino-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid

4-[1-(5-amino-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid (PubChem CID 54031071) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[1-(5-amino-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(5-amino-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid
PubChem CID54031071
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name4-[1-(5-amino-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid
SMILESCCNC(=O)C(c1ccc(C(=O)O)cc1)c1cc(N)ccc1N1CCCCC1
InChIInChI=1S/C22H27N3O3/c1-2-24-21(26)20(15-6-8-16(9-7-15)22(27)28)18-14-17(23)10-11-19(18)25-12-4-3-5-13-25/h6-11,14,20H,2-5,12-13,23H2,1H3,(H,24,26)(H,27,28)
InChIKeyLFQGBCUCENBBNK-UHFFFAOYSA-N
XLogP3.23
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[1-(5-amino-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-amino-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[1-(5-amino-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid (CID 54031071) is 4-[1-(5-amino-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[1-(5-amino-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[1-(5-amino-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid is CCNC(=O)C(c1ccc(C(=O)O)cc1)c1cc(N)ccc1N1CCCCC1.
What is the InChIKey of 4-[1-(5-amino-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid?
The InChIKey is LFQGBCUCENBBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-2-24-21(26)20(15-6-8-16(9-7-15)22(27)28)18-14-17(23)10-11-19(18)25-12-4-3-5-13-25/h6-11,14,20H,2-5,12-13,23H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 4-[1-(5-amino-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid?
4-[1-(5-amino-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid has a molecular weight of 381.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-amino-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 54031071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).