2-[4-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid

C26H30N2O2 — CID 22269690

IUPAC2-[4-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid
SMILESCCN(CC)c1ccc(CCCc2ccc(Nc3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C26H30N2O2/c1-3-28(4-2)23-18-14-21(15-19-23)9-7-8-20-12-16-22(17-13-20)27-25-11-6-5-10-24(25)26(29)30/h5-6,10-19,27H,3-4,7-9H2,1-2H3,(H,29,30)
InChIKeyZCMWBUITOPUMIQ-UHFFFAOYSA-N
MW402.54 g/mol
LogP6.15
Rot. Bonds10

About 2-[4-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid

2-[4-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid (PubChem CID 22269690) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[4-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid
PubChem CID22269690
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name2-[4-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid
SMILESCCN(CC)c1ccc(CCCc2ccc(Nc3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C26H30N2O2/c1-3-28(4-2)23-18-14-21(15-19-23)9-7-8-20-12-16-22(17-13-20)27-25-11-6-5-10-24(25)26(29)30/h5-6,10-19,27H,3-4,7-9H2,1-2H3,(H,29,30)
InChIKeyZCMWBUITOPUMIQ-UHFFFAOYSA-N
XLogP6.15
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[3-[4-(diethylamino)phenyl]propyl]anilino]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 2-[4-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid?
The IUPAC name of 2-[4-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid (CID 22269690) is 2-[4-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid.
What is the SMILES notation for 2-[4-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid?
The canonical SMILES for 2-[4-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid is CCN(CC)c1ccc(CCCc2ccc(Nc3ccccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid?
The InChIKey is ZCMWBUITOPUMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-3-28(4-2)23-18-14-21(15-19-23)9-7-8-20-12-16-22(17-13-20)27-25-11-6-5-10-24(25)26(29)30/h5-6,10-19,27H,3-4,7-9H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid?
2-[4-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid has a molecular weight of 402.54 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid is sourced from PubChem (CID 22269690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).