4-[[3-[(4-chlorobenzoyl)amino]phenyl]methylamino]-2,2-dimethylbutanoic acid

C20H23ClN2O3 — CID 122126812

IUPAC4-[[3-[(4-chlorobenzoyl)amino]phenyl]methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1cccc(NC(=O)c2ccc(Cl)cc2)c1)C(=O)O
InChIInChI=1S/C20H23ClN2O3/c1-20(2,19(25)26)10-11-22-13-14-4-3-5-17(12-14)23-18(24)15-6-8-16(21)9-7-15/h3-9,12,22H,10-11,13H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyDWUPKIKXSLEWIS-UHFFFAOYSA-N
MW374.87 g/mol
LogP4.18
Rot. Bonds8

About 4-[[3-[(4-chlorobenzoyl)amino]phenyl]methylamino]-2,2-dimethylbutanoic acid

4-[[3-[(4-chlorobenzoyl)amino]phenyl]methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122126812) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is 4-[[3-[(4-chlorobenzoyl)amino]phenyl]methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[3-[(4-chlorobenzoyl)amino]phenyl]methylamino]-2,2-dimethylbutanoic acid
PubChem CID122126812
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name4-[[3-[(4-chlorobenzoyl)amino]phenyl]methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1cccc(NC(=O)c2ccc(Cl)cc2)c1)C(=O)O
InChIInChI=1S/C20H23ClN2O3/c1-20(2,19(25)26)10-11-22-13-14-4-3-5-17(12-14)23-18(24)15-6-8-16(21)9-7-15/h3-9,12,22H,10-11,13H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyDWUPKIKXSLEWIS-UHFFFAOYSA-N
XLogP4.18
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[3-[(4-chlorobenzoyl)amino]phenyl]methylamino]-2,2-dimethylbutanoic 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

4-[(3-ethylsulfanylphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127294
2,2-dimethyl-4-[[3-(4-methylphenyl)phenyl]methylamino]butanoic acid
CID 122127079
4-(benzylsulfanylmethyl)-N-(3-chlorophenyl)benzamide
CID 2271018
N-[3-[3-(aminomethyl)phenyl]phenyl]-4-chlorobenzamide
CID 11396784
N-tert-butyl-3-[(4-chlorobenzoyl)amino]benzamide
CID 879535
N-[3-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 47064649
[3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928977
4-cyano-N-[3-(ethylaminomethyl)phenyl]benzamide
CID 43601262
4-methyl-N-[3-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzamide
CID 27654804
3-acetyl-N-[3-[[3-(benzylamino)phenyl]methylamino]propyl]benzamide
CID 143752591
N-[3-(ethylaminomethyl)phenyl]-2,2-dimethylbutanamide
CID 55102725
N-[3-(ethylaminomethyl)phenyl]-4-(propylsulfonylamino)benzamide;hydrochloride
CID 119438206

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-chlorobenzoyl)amino]phenyl]methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[3-[(4-chlorobenzoyl)amino]phenyl]methylamino]-2,2-dimethylbutanoic acid (CID 122126812) is 4-[[3-[(4-chlorobenzoyl)amino]phenyl]methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[3-[(4-chlorobenzoyl)amino]phenyl]methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[3-[(4-chlorobenzoyl)amino]phenyl]methylamino]-2,2-dimethylbutanoic acid is CC(C)(CCNCc1cccc(NC(=O)c2ccc(Cl)cc2)c1)C(=O)O.
What is the InChIKey of 4-[[3-[(4-chlorobenzoyl)amino]phenyl]methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is DWUPKIKXSLEWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-20(2,19(25)26)10-11-22-13-14-4-3-5-17(12-14)23-18(24)15-6-8-16(21)9-7-15/h3-9,12,22H,10-11,13H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 4-[[3-[(4-chlorobenzoyl)amino]phenyl]methylamino]-2,2-dimethylbutanoic acid?
4-[[3-[(4-chlorobenzoyl)amino]phenyl]methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 374.87 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-chlorobenzoyl)amino]phenyl]methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122126812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).