2-(dimethylamino)-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid

C29H34N2O4 — CID 10205705

IUPAC2-(dimethylamino)-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid
SMILESCN(C)c1ccc(NC(=O)CCc2ccc(OCCCCCc3ccccc3)cc2)cc1C(=O)O
InChIInChI=1S/C29H34N2O4/c1-31(2)27-18-15-24(21-26(27)29(33)34)30-28(32)19-14-23-12-16-25(17-13-23)35-20-8-4-7-11-22-9-5-3-6-10-22/h3,5-6,9-10,12-13,15-18,21H,4,7-8,11,14,19-20H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyGKYCVCMDPQUHGG-UHFFFAOYSA-N
MW474.60 g/mol
LogP5.81
Rot. Bonds13

About 2-(dimethylamino)-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid

2-(dimethylamino)-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid (PubChem CID 10205705) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is 2-(dimethylamino)-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-(dimethylamino)-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid
PubChem CID10205705
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name2-(dimethylamino)-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid
SMILESCN(C)c1ccc(NC(=O)CCc2ccc(OCCCCCc3ccccc3)cc2)cc1C(=O)O
InChIInChI=1S/C29H34N2O4/c1-31(2)27-18-15-24(21-26(27)29(33)34)30-28(32)19-14-23-12-16-25(17-13-23)35-20-8-4-7-11-22-9-5-3-6-10-22/h3,5-6,9-10,12-13,15-18,21H,4,7-8,11,14,19-20H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyGKYCVCMDPQUHGG-UHFFFAOYSA-N
XLogP5.81
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(dimethylamino)-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]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

Related Compounds

2-fluoro-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]benzamide
CID 58804654
methyl 2-[2-methoxy-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]phenyl]acetate
CID 71043442
2-(dimethylamino)-N-(2-methylpropyl)-5-(3-phenylpropanoylamino)benzamide
CID 42747211
3-phenyl-N-[4-(2-phenylethoxy)phenyl]propanamide
CID 17066904
N-cyclopropyl-2-(dimethylamino)-5-(3-phenylpropanoylamino)benzamide
CID 42747499
N-(3,4-dimethylphenyl)-3-[4-(5-pyridin-4-ylpentoxy)phenyl]propanamide
CID 142185277
N,N'-bis[4-(2-phenylethoxy)phenyl]nonanediamide
CID 17067257
N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
CID 54839712
N-[4-[[2-oxo-2-[4-(3-phenylpropoxy)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54839600
N-[4-(4-phenylbutoxy)phenyl]acetamide
CID 143188438
N-[3-(bromomethyl)phenyl]-3-(4-tetradecoxyphenyl)propanamide
CID 10346906
1-methoxy-1-methyl-3-[4-(6-phenylhexoxy)phenyl]urea
CID 13424076

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid?
The IUPAC name of 2-(dimethylamino)-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid (CID 10205705) is 2-(dimethylamino)-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid.
What is the SMILES notation for 2-(dimethylamino)-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid?
The canonical SMILES for 2-(dimethylamino)-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid is CN(C)c1ccc(NC(=O)CCc2ccc(OCCCCCc3ccccc3)cc2)cc1C(=O)O.
What is the InChIKey of 2-(dimethylamino)-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid?
The InChIKey is GKYCVCMDPQUHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-31(2)27-18-15-24(21-26(27)29(33)34)30-28(32)19-14-23-12-16-25(17-13-23)35-20-8-4-7-11-22-9-5-3-6-10-22/h3,5-6,9-10,12-13,15-18,21H,4,7-8,11,14,19-20H2,1-2H3,(H,30,32)(H,33,34).
What are the key properties of 2-(dimethylamino)-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid?
2-(dimethylamino)-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid has a molecular weight of 474.60 g/mol, XLogP of 5.81, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid is sourced from PubChem (CID 10205705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).