[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

C23H28N4O5 — CID 31805685

IUPAC[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCc1cccc(NC(=O)NC(=O)COC(=O)c2ccc(CNC(=O)NC(C)C)cc2)c1C
InChIInChI=1S/C23H28N4O5/c1-14(2)25-22(30)24-12-17-8-10-18(11-9-17)21(29)32-13-20(28)27-23(31)26-19-7-5-6-15(3)16(19)4/h5-11,14H,12-13H2,1-4H3,(H2,24,25,30)(H2,26,27,28,31)
InChIKeyWBUJMHCISGYVAM-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.02
Rot. Bonds7

About [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (PubChem CID 31805685) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
PubChem CID31805685
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCc1cccc(NC(=O)NC(=O)COC(=O)c2ccc(CNC(=O)NC(C)C)cc2)c1C
InChIInChI=1S/C23H28N4O5/c1-14(2)25-22(30)24-12-17-8-10-18(11-9-17)21(29)32-13-20(28)27-23(31)26-19-7-5-6-15(3)16(19)4/h5-11,14H,12-13H2,1-4H3,(H2,24,25,30)(H2,26,27,28,31)
InChIKeyWBUJMHCISGYVAM-UHFFFAOYSA-N
XLogP3.02
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate 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-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734994
[2-(methylcarbamoylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734953
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734851
[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915474
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 40721484
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914754
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734846
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methoxybenzoate
CID 40762758
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 9380501
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 35210031
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914849
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914898

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The IUPAC name of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (CID 31805685) is [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The canonical SMILES for [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is Cc1cccc(NC(=O)NC(=O)COC(=O)c2ccc(CNC(=O)NC(C)C)cc2)c1C.
What is the InChIKey of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The InChIKey is WBUJMHCISGYVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-14(2)25-22(30)24-12-17-8-10-18(11-9-17)21(29)32-13-20(28)27-23(31)26-19-7-5-6-15(3)16(19)4/h5-11,14H,12-13H2,1-4H3,(H2,24,25,30)(H2,26,27,28,31).
What are the key properties of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate has a molecular weight of 440.50 g/mol, XLogP of 3.02, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 31805685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).