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

C26H30N2O2 — CID 22269735

IUPAC2-[2-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid
SMILESCCN(CC)c1ccc(CCCc2ccccc2Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H30N2O2/c1-3-28(4-2)22-18-16-20(17-19-22)10-9-12-21-11-5-7-14-24(21)27-25-15-8-6-13-23(25)26(29)30/h5-8,11,13-19,27H,3-4,9-10,12H2,1-2H3,(H,29,30)
InChIKeyABCNESMSSAUTCS-UHFFFAOYSA-N
MW402.54 g/mol
LogP6.15
Rot. Bonds10

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

2-[2-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid (PubChem CID 22269735) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[2-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid
PubChem CID22269735
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name2-[2-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid
SMILESCCN(CC)c1ccc(CCCc2ccccc2Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H30N2O2/c1-3-28(4-2)22-18-16-20(17-19-22)10-9-12-21-11-5-7-14-24(21)27-25-15-8-6-13-23(25)26(29)30/h5-8,11,13-19,27H,3-4,9-10,12H2,1-2H3,(H,29,30)
InChIKeyABCNESMSSAUTCS-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'}

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Related Compounds

2-[4-(diethylamino)anilino]benzoic acid
CID 63539200
2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid
CID 22269829
2-(4-decylanilino)benzoic acid
CID 44539112
2-[2-(2-hydroxyethyl)anilino]benzoic acid
CID 10956213
2-[3-(4-ethylphenyl)propyl]benzoic acid
CID 54190644
2-[[4-(carboxymethyl)-N-ethylanilino]methyl]benzoic acid
CID 23333596
2-[2-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid
CID 22269852
2-[4-[3-(2-piperidin-3-ylphenyl)propyl]anilino]benzoic acid
CID 91519380
2-[2-(4-butylanilino)phenyl]acetic acid
CID 18546340
2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid
CID 730395
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401
2-[[4-[ethyl(propyl)amino]benzoyl]amino]benzoic acid
CID 126837218

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid?
The IUPAC name of 2-[2-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid (CID 22269735) is 2-[2-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid.
What is the SMILES notation for 2-[2-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid?
The canonical SMILES for 2-[2-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid is CCN(CC)c1ccc(CCCc2ccccc2Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid?
The InChIKey is ABCNESMSSAUTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-3-28(4-2)22-18-16-20(17-19-22)10-9-12-21-11-5-7-14-24(21)27-25-15-8-6-13-23(25)26(29)30/h5-8,11,13-19,27H,3-4,9-10,12H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid?
2-[2-[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-[2-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid is sourced from PubChem (CID 22269735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).