ethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate

C15H19N3O3 — CID 110292029

IUPACethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C15H19N3O3/c1-3-21-15(20)14(19)16-9-6-10-18-11(2)17-12-7-4-5-8-13(12)18/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,16,19)
InChIKeyPSXJGLFUYQWKJC-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.41
Rot. Bonds5

About ethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate

ethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate (PubChem CID 110292029) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is ethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate
PubChem CID110292029
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Nameethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCCCn1c(C)nc2ccccc21
InChIInChI=1S/C15H19N3O3/c1-3-21-15(20)14(19)16-9-6-10-18-11(2)17-12-7-4-5-8-13(12)18/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,16,19)
InChIKeyPSXJGLFUYQWKJC-UHFFFAOYSA-N
XLogP1.41
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide;hydrochloride
CID 120703538
3-amino-N-[3-(2-methylbenzimidazol-1-yl)propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119832486
1-(2-ethyl-2-hydroxybutyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
CID 110909997
1-butyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111030936
ethyl 3-[2-(2-methylbenzimidazol-1-yl)ethylcarbamoylamino]propanoate
CID 46287068
1-cyclopropyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
CID 47238303
1-(1-hydroxybutan-2-yl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
CID 110894452
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide
CID 55340390
1-(2-ethoxyethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352033
N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 47082344
4-acetamido-N-[3-(2-methylbenzimidazol-1-yl)propyl]benzamide
CID 134036907
N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-phenylcyclopropane-1-carboxamide
CID 134036894

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate (CID 110292029) is ethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate is CCOC(=O)C(=O)NCCCn1c(C)nc2ccccc21.
What is the InChIKey of ethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate?
The InChIKey is PSXJGLFUYQWKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-21-15(20)14(19)16-9-6-10-18-11(2)17-12-7-4-5-8-13(12)18/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,16,19).
What are the key properties of ethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate?
ethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate has a molecular weight of 289.34 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate is sourced from PubChem (CID 110292029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).