3-[[(2,4-dichlorophenyl)methyl-(methylcarbamoyl)amino]methyl]-3-(4-methylphenyl)-5-oxopentanoic acid

C22H24Cl2N2O4 — CID 142078805

IUPAC3-[[(2,4-dichlorophenyl)methyl-(methylcarbamoyl)amino]methyl]-3-(4-methylphenyl)-5-oxopentanoic acid
SMILESCNC(=O)N(Cc1ccc(Cl)cc1Cl)CC(CC=O)(CC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C22H24Cl2N2O4/c1-15-3-6-17(7-4-15)22(9-10-27,12-20(28)29)14-26(21(30)25-2)13-16-5-8-18(23)11-19(16)24/h3-8,10-11H,9,12-14H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyXFCPZNQHDCKZSA-UHFFFAOYSA-N
MW451.35 g/mol
LogP4.44
Rot. Bonds9

About 3-[[(2,4-dichlorophenyl)methyl-(methylcarbamoyl)amino]methyl]-3-(4-methylphenyl)-5-oxopentanoic acid

3-[[(2,4-dichlorophenyl)methyl-(methylcarbamoyl)amino]methyl]-3-(4-methylphenyl)-5-oxopentanoic acid (PubChem CID 142078805) has the molecular formula C22H24Cl2N2O4 and a molecular weight of 451.35 g/mol. Its IUPAC name is 3-[[(2,4-dichlorophenyl)methyl-(methylcarbamoyl)amino]methyl]-3-(4-methylphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name3-[[(2,4-dichlorophenyl)methyl-(methylcarbamoyl)amino]methyl]-3-(4-methylphenyl)-5-oxopentanoic acid
PubChem CID142078805
Molecular FormulaC22H24Cl2N2O4
Molecular Weight451.35 g/mol
Exact Mass450.11
IUPAC Name3-[[(2,4-dichlorophenyl)methyl-(methylcarbamoyl)amino]methyl]-3-(4-methylphenyl)-5-oxopentanoic acid
SMILESCNC(=O)N(Cc1ccc(Cl)cc1Cl)CC(CC=O)(CC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C22H24Cl2N2O4/c1-15-3-6-17(7-4-15)22(9-10-27,12-20(28)29)14-26(21(30)25-2)13-16-5-8-18(23)11-19(16)24/h3-8,10-11H,9,12-14H2,1-2H3,(H,25,30)(H,28,29)
InChIKeyXFCPZNQHDCKZSA-UHFFFAOYSA-N
XLogP4.44
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[(2,4-dichlorophenyl)methyl-(methylcarbamoyl)amino]methyl]-3-(4-methylphenyl)-5-oxopentanoic 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

N-[2-[[N-[(2,4-dichlorophenyl)methyl]-4-methylanilino]methyl]-4-methyl-2-(2-oxoethyl)pent-4-enyl]formamide
CID 142078683
2-[carboxymethyl-[(2,4-dichlorophenyl)methyl]amino]acetic acid
CID 55246702
3-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-methylbutanoic acid
CID 64670662
3-[[4-[[2-(2,4-dichlorophenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
CID 18679913
N-[(2,4-dichlorophenyl)methyl]-N,2-dimethyl-2-(methylamino)propanamide
CID 62847986
3-(2,4-dichlorophenyl)-2-(4-methylphenyl)propanoic acid
CID 79436659
N-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)-2-(2-methylprop-2-enyl)-N'-[(E)-prop-1-enyl]-2-prop-2-enylpropane-1,3-diamine
CID 142078790
3-(2,4-dichlorophenyl)-N-methylpropanamide
CID 60731277
2-(2,4-dichlorophenyl)-N-(4-methylphenyl)acetamide
CID 2712173
2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132659728
3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid
CID 60839245
3-(2,4-dichlorophenyl)-N-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 100607664

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,4-dichlorophenyl)methyl-(methylcarbamoyl)amino]methyl]-3-(4-methylphenyl)-5-oxopentanoic acid?
The IUPAC name of 3-[[(2,4-dichlorophenyl)methyl-(methylcarbamoyl)amino]methyl]-3-(4-methylphenyl)-5-oxopentanoic acid (CID 142078805) is 3-[[(2,4-dichlorophenyl)methyl-(methylcarbamoyl)amino]methyl]-3-(4-methylphenyl)-5-oxopentanoic acid.
What is the SMILES notation for 3-[[(2,4-dichlorophenyl)methyl-(methylcarbamoyl)amino]methyl]-3-(4-methylphenyl)-5-oxopentanoic acid?
The canonical SMILES for 3-[[(2,4-dichlorophenyl)methyl-(methylcarbamoyl)amino]methyl]-3-(4-methylphenyl)-5-oxopentanoic acid is CNC(=O)N(Cc1ccc(Cl)cc1Cl)CC(CC=O)(CC(=O)O)c1ccc(C)cc1.
What is the InChIKey of 3-[[(2,4-dichlorophenyl)methyl-(methylcarbamoyl)amino]methyl]-3-(4-methylphenyl)-5-oxopentanoic acid?
The InChIKey is XFCPZNQHDCKZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O4/c1-15-3-6-17(7-4-15)22(9-10-27,12-20(28)29)14-26(21(30)25-2)13-16-5-8-18(23)11-19(16)24/h3-8,10-11H,9,12-14H2,1-2H3,(H,25,30)(H,28,29).
What are the key properties of 3-[[(2,4-dichlorophenyl)methyl-(methylcarbamoyl)amino]methyl]-3-(4-methylphenyl)-5-oxopentanoic acid?
3-[[(2,4-dichlorophenyl)methyl-(methylcarbamoyl)amino]methyl]-3-(4-methylphenyl)-5-oxopentanoic acid has a molecular weight of 451.35 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,4-dichlorophenyl)methyl-(methylcarbamoyl)amino]methyl]-3-(4-methylphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 142078805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).