methyl 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]-2-oxoacetate

C13H15N3O3 — CID 115142414

IUPACmethyl 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCc1ccc2c(c1)nc(C)n2C
InChIInChI=1S/C13H15N3O3/c1-8-15-10-6-9(4-5-11(10)16(8)2)7-14-12(17)13(18)19-3/h4-6H,7H2,1-3H3,(H,14,17)
InChIKeyPGMFQMGRYFVDDW-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.67
Rot. Bonds2

About methyl 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]-2-oxoacetate

methyl 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]-2-oxoacetate (PubChem CID 115142414) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]-2-oxoacetate
PubChem CID115142414
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Namemethyl 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCc1ccc2c(c1)nc(C)n2C
InChIInChI=1S/C13H15N3O3/c1-8-15-10-6-9(4-5-11(10)16(8)2)7-14-12(17)13(18)19-3/h4-6H,7H2,1-3H3,(H,14,17)
InChIKeyPGMFQMGRYFVDDW-UHFFFAOYSA-N
XLogP0.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-3,5-dimethoxybenzamide
CID 110785967
1-benzyl-3-[(1,2-dimethylbenzimidazol-5-yl)methyl]urea
CID 110775488
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-2-ethylbutanamide
CID 110785953
1-[(1,2-dimethylbenzimidazol-5-yl)methyl]-3-(2,2-dimethylpropyl)urea
CID 110775493
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-2-ethoxypropanamide
CID 119059423
2-(1,2-dimethylbenzimidazol-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 110773124
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-2-methylbenzamide
CID 110785957
2-(1,2-dimethylbenzimidazol-5-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 110773123
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]adamantane-1-carboxamide
CID 110785997
2-(1,2-dimethylbenzimidazol-5-yl)ethylcarbamic acid
CID 115171173
methyl 4-(1,2-dimethylbenzimidazol-5-yl)butanoate
CID 96675259
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-3-fluorobenzamide
CID 110785961

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]-2-oxoacetate?
The IUPAC name of methyl 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]-2-oxoacetate (CID 115142414) is methyl 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]-2-oxoacetate?
The canonical SMILES for methyl 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]-2-oxoacetate is COC(=O)C(=O)NCc1ccc2c(c1)nc(C)n2C.
What is the InChIKey of methyl 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]-2-oxoacetate?
The InChIKey is PGMFQMGRYFVDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8-15-10-6-9(4-5-11(10)16(8)2)7-14-12(17)13(18)19-3/h4-6H,7H2,1-3H3,(H,14,17).
What are the key properties of methyl 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]-2-oxoacetate?
methyl 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]-2-oxoacetate has a molecular weight of 261.28 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]-2-oxoacetate is sourced from PubChem (CID 115142414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).