methyl 3-[methyl-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropanoate

C12H13N3O4 — CID 115174253

IUPACmethyl 3-[methyl-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C12H13N3O4/c1-15(10(16)6-11(17)19-2)7-3-4-8-9(5-7)14-12(18)13-8/h3-5H,6H2,1-2H3,(H2,13,14,18)
InChIKeyMKJPAZONSWPYOM-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.38
Rot. Bonds3

About methyl 3-[methyl-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropanoate

methyl 3-[methyl-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropanoate (PubChem CID 115174253) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is methyl 3-[methyl-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropanoate
PubChem CID115174253
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Namemethyl 3-[methyl-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C12H13N3O4/c1-15(10(16)6-11(17)19-2)7-3-4-8-9(5-7)14-12(18)13-8/h3-5H,6H2,1-2H3,(H2,13,14,18)
InChIKeyMKJPAZONSWPYOM-UHFFFAOYSA-N
XLogP0.38
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-[methyl-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropanoate 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

ethyl 2-[methyl-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-2-oxoacetate
CID 115141927
1-methyl-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea
CID 115168271
methyl 3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoate
CID 115174204
2-hydroxy-N,2-dimethyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 115178687
N,2-dimethyl-2-(methylamino)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 115165676
methyl 3-(4-tert-butyl-N-methylanilino)-3-oxopropanoate
CID 115174195
methyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoate
CID 22745227
2-cyano-N,2-dimethyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 115175053
5-[hydrazinylmethyl(methyl)amino]-1,3-dihydrobenzimidazol-2-one
CID 115260667
N-methyl-2-oxo-N-phenyl-1,3-dihydrobenzimidazole-5-carboxamide
CID 110692356
methyl 3-[4-(methoxymethoxy)-N-methylanilino]-3-oxopropanoate
CID 135365380
N,N-dimethyl-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 22745221

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropanoate?
The IUPAC name of methyl 3-[methyl-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropanoate (CID 115174253) is methyl 3-[methyl-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[methyl-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[methyl-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropanoate is COC(=O)CC(=O)N(C)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of methyl 3-[methyl-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropanoate?
The InChIKey is MKJPAZONSWPYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-15(10(16)6-11(17)19-2)7-3-4-8-9(5-7)14-12(18)13-8/h3-5H,6H2,1-2H3,(H2,13,14,18).
What are the key properties of methyl 3-[methyl-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropanoate?
methyl 3-[methyl-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropanoate has a molecular weight of 263.25 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropanoate is sourced from PubChem (CID 115174253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).