[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

C21H20N4O4 — CID 7043534

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1
InChIInChI=1S/C21H20N4O4/c1-3-11-22-21(28)24-19(26)13-29-20(27)15-9-10-18-17(12-15)23-14(2)25(18)16-7-5-4-6-8-16/h3-10,12H,1,11,13H2,2H3,(H2,22,24,26,28)
InChIKeyASLXWTOUJQWBBH-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.50
Rot. Bonds6

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (PubChem CID 7043534) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
PubChem CID7043534
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1
InChIInChI=1S/C21H20N4O4/c1-3-11-22-21(28)24-19(26)13-29-20(27)15-9-10-18-17(12-15)23-14(2)25(18)16-7-5-4-6-8-16/h3-10,12H,1,11,13H2,2H3,(H2,22,24,26,28)
InChIKeyASLXWTOUJQWBBH-UHFFFAOYSA-N
XLogP2.50
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate 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-benzamido-2-oxoethyl) 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 46786678
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 4022244
[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 4800585
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 40672722
phenacyl 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7043609
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 8002313
[2-oxo-2-(2-phenylanilino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 4001709
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 4834729
[2-(diethylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7043244
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7171281
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 3952613
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7043262

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (CID 7043534) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is C=CCNC(=O)NC(=O)COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The InChIKey is ASLXWTOUJQWBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-3-11-22-21(28)24-19(26)13-29-20(27)15-9-10-18-17(12-15)23-14(2)25(18)16-7-5-4-6-8-16/h3-10,12H,1,11,13H2,2H3,(H2,22,24,26,28).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate has a molecular weight of 392.42 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is sourced from PubChem (CID 7043534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).