N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxobutanamide

C13H15N3O2 — CID 110460612

IUPACN-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C13H15N3O2/c1-9(17)8-13(18)14-7-6-12-15-10-4-2-3-5-11(10)16-12/h2-5H,6-8H2,1H3,(H,14,18)(H,15,16)
InChIKeyYSOVUCGWDSGKQE-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.20
Rot. Bonds5

About N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxobutanamide

N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxobutanamide (PubChem CID 110460612) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxobutanamide
PubChem CID110460612
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC NameN-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C13H15N3O2/c1-9(17)8-13(18)14-7-6-12-15-10-4-2-3-5-11(10)16-12/h2-5H,6-8H2,1H3,(H,14,18)(H,15,16)
InChIKeyYSOVUCGWDSGKQE-UHFFFAOYSA-N
XLogP1.20
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 43229201
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-ethoxyacetamide
CID 43229187
4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutanoate
CID 6997429
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethylurea
CID 43224751
4-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]pentanamide;dihydrochloride
CID 120564313
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 19167078
(2R)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 119835125
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-fluorophenyl)acetamide
CID 5297042
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-ethylphenoxy)acetamide
CID 19175653
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-methylurea
CID 78917153
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-thiophen-3-ylacetamide
CID 43229184
N-[4-[2-(1H-benzimidazol-2-yl)ethylamino]-4-oxobutyl]benzamide
CID 32757779

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxobutanamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxobutanamide (CID 110460612) is N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxobutanamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxobutanamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxobutanamide is CC(=O)CC(=O)NCCc1nc2ccccc2[nH]1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxobutanamide?
The InChIKey is YSOVUCGWDSGKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9(17)8-13(18)14-7-6-12-15-10-4-2-3-5-11(10)16-12/h2-5H,6-8H2,1H3,(H,14,18)(H,15,16).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxobutanamide?
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxobutanamide has a molecular weight of 245.28 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxobutanamide is sourced from PubChem (CID 110460612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).