4-[[[2-[[4-(dimethylamino)phenyl]methyl-formylamino]benzoyl]-methylamino]methyl]benzoic acid

C26H27N3O4 — CID 130372742

IUPAC4-[[[2-[[4-(dimethylamino)phenyl]methyl-formylamino]benzoyl]-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)c1ccccc1N(C=O)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C26H27N3O4/c1-27(2)22-14-10-20(11-15-22)17-29(18-30)24-7-5-4-6-23(24)25(31)28(3)16-19-8-12-21(13-9-19)26(32)33/h4-15,18H,16-17H2,1-3H3,(H,32,33)
InChIKeyQOGAMGWEPNJHTR-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.89
Rot. Bonds9

About 4-[[[2-[[4-(dimethylamino)phenyl]methyl-formylamino]benzoyl]-methylamino]methyl]benzoic acid

4-[[[2-[[4-(dimethylamino)phenyl]methyl-formylamino]benzoyl]-methylamino]methyl]benzoic acid (PubChem CID 130372742) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[[[2-[[4-(dimethylamino)phenyl]methyl-formylamino]benzoyl]-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[[4-(dimethylamino)phenyl]methyl-formylamino]benzoyl]-methylamino]methyl]benzoic acid
PubChem CID130372742
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name4-[[[2-[[4-(dimethylamino)phenyl]methyl-formylamino]benzoyl]-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)c1ccccc1N(C=O)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C26H27N3O4/c1-27(2)22-14-10-20(11-15-22)17-29(18-30)24-7-5-4-6-23(24)25(31)28(3)16-19-8-12-21(13-9-19)26(32)33/h4-15,18H,16-17H2,1-3H3,(H,32,33)
InChIKeyQOGAMGWEPNJHTR-UHFFFAOYSA-N
XLogP3.89
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[[2-[[4-(dimethylamino)phenyl]methyl-formylamino]benzoyl]-methylamino]methyl]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-[formyl-[[4-(hydroxycarbamoyl)phenyl]methyl]amino]-N-methyl-N-(2-phenylethyl)benzamide
CID 166970617
4-[[methyl-(2-methylsulfanylbenzoyl)amino]methyl]benzoic acid
CID 167984259
4-(dimethylamino)benzoic acid;2-ethylbenzoic acid
CID 159516213
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-(2-phenoxyethoxy)benzamide
CID 35745385
4-[(4-fluoro-N-formylanilino)methyl]benzoic acid
CID 20848458
2-[methyl-[(4-methylphenyl)methyl]carbamoyl]benzoic acid
CID 28798661
2-[[4-(dimethylamino)benzoyl]-methylamino]benzoic acid
CID 43823080
4-(dimethylamino)benzoic acid;ethanamine
CID 159433676
4-[(2-carbamoyl-N-methylanilino)methyl]benzoic acid
CID 60979283
4-[(N-formyl-3-hydroxy-4-methylanilino)methyl]benzoic acid
CID 20848418
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-3-carboxamide
CID 34735177
4-[[[2-(cyclopropylmethoxy)benzoyl]-methylamino]methyl]benzoic acid
CID 119225982

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[[4-(dimethylamino)phenyl]methyl-formylamino]benzoyl]-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[[4-(dimethylamino)phenyl]methyl-formylamino]benzoyl]-methylamino]methyl]benzoic acid (CID 130372742) is 4-[[[2-[[4-(dimethylamino)phenyl]methyl-formylamino]benzoyl]-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[[4-(dimethylamino)phenyl]methyl-formylamino]benzoyl]-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[[4-(dimethylamino)phenyl]methyl-formylamino]benzoyl]-methylamino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C(=O)c1ccccc1N(C=O)Cc1ccc(N(C)C)cc1.
What is the InChIKey of 4-[[[2-[[4-(dimethylamino)phenyl]methyl-formylamino]benzoyl]-methylamino]methyl]benzoic acid?
The InChIKey is QOGAMGWEPNJHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-27(2)22-14-10-20(11-15-22)17-29(18-30)24-7-5-4-6-23(24)25(31)28(3)16-19-8-12-21(13-9-19)26(32)33/h4-15,18H,16-17H2,1-3H3,(H,32,33).
What are the key properties of 4-[[[2-[[4-(dimethylamino)phenyl]methyl-formylamino]benzoyl]-methylamino]methyl]benzoic acid?
4-[[[2-[[4-(dimethylamino)phenyl]methyl-formylamino]benzoyl]-methylamino]methyl]benzoic acid has a molecular weight of 445.52 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[[4-(dimethylamino)phenyl]methyl-formylamino]benzoyl]-methylamino]methyl]benzoic acid is sourced from PubChem (CID 130372742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).