ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate

C13H15N3O3 — CID 110461546

IUPACethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C13H15N3O3/c1-2-19-13(18)12(17)14-8-7-11-15-9-5-3-4-6-10(9)16-11/h3-6H,2,7-8H2,1H3,(H,14,17)(H,15,16)
InChIKeyYUDZNEOTZDVSFG-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.78
Rot. Bonds4

About ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate

ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate (PubChem CID 110461546) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate
PubChem CID110461546
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C13H15N3O3/c1-2-19-13(18)12(17)14-8-7-11-15-9-5-3-4-6-10(9)16-11/h3-6H,2,7-8H2,1H3,(H,14,17)(H,15,16)
InChIKeyYUDZNEOTZDVSFG-UHFFFAOYSA-N
XLogP0.78
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-benzimidazol-2-yl)ethyl]-2-ethoxyacetamide
CID 43229187
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethylurea
CID 43224751
(2R)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 119835125
ethyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 18590006
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxobutanamide
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ethyl N-[2-(1H-benzimidazol-2-yl)ethylsulfamoyl]carbamate
CID 114464444
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-ethoxybenzamide
CID 2066664
N-[5-(1H-benzimidazol-2-yl)pentyl]-2-methylprop-2-enamide
CID 18783633
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-methylurea
CID 78917153
4-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]pentanamide;dihydrochloride
CID 120564313
ethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate
CID 43042112
(2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide;dihydrochloride
CID 119835126

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate (CID 110461546) is ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate is CCOC(=O)C(=O)NCCc1nc2ccccc2[nH]1.
What is the InChIKey of ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate?
The InChIKey is YUDZNEOTZDVSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-19-13(18)12(17)14-8-7-11-15-9-5-3-4-6-10(9)16-11/h3-6H,2,7-8H2,1H3,(H,14,17)(H,15,16).
What are the key properties of ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate?
ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate has a molecular weight of 261.28 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate is sourced from PubChem (CID 110461546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).