N-(benzimidazol-1-yl)-3-oxobutanamide

C11H11N3O2 — CID 87961400

IUPACN-(benzimidazol-1-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nn1cnc2ccccc21
InChIInChI=1S/C11H11N3O2/c1-8(15)6-11(16)13-14-7-12-9-4-2-3-5-10(9)14/h2-5,7H,6H2,1H3,(H,13,16)
InChIKeyCUYGPWPQKCLBQZ-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.09
Rot. Bonds3

About N-(benzimidazol-1-yl)-3-oxobutanamide

N-(benzimidazol-1-yl)-3-oxobutanamide (PubChem CID 87961400) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is N-(benzimidazol-1-yl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(benzimidazol-1-yl)-3-oxobutanamide
PubChem CID87961400
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC NameN-(benzimidazol-1-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nn1cnc2ccccc21
InChIInChI=1S/C11H11N3O2/c1-8(15)6-11(16)13-14-7-12-9-4-2-3-5-10(9)14/h2-5,7H,6H2,1H3,(H,13,16)
InChIKeyCUYGPWPQKCLBQZ-UHFFFAOYSA-N
XLogP1.09
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 2318657
N-(benzimidazol-1-yl)-3-phenylsulfanylpropanamide
CID 34327055
benzimidazol-1-ylcarbamic acid
CID 21218422
N-[3-(benzimidazol-1-ylamino)-3-oxopropyl]-2-methylbenzamide
CID 35984037
N-(benzimidazol-1-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 34334460
3-acetamido-N-(benzimidazol-1-yl)-3-(4-chlorophenyl)propanamide
CID 42931709
N-(benzimidazol-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 34334624
N-(benzimidazol-1-yl)-3,4-diethoxybenzamide
CID 24535717
2-(benzimidazol-1-ylcarbamoyl)benzoic acid
CID 134107318
N-(benzimidazol-1-yl)-3-(methanesulfonamido)benzamide
CID 18126221
N-(benzimidazol-1-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
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N-(benzimidazol-1-yl)-2-bromobenzamide
CID 24535711

Frequently Asked Questions

What is the IUPAC name of N-(benzimidazol-1-yl)-3-oxobutanamide?
The IUPAC name of N-(benzimidazol-1-yl)-3-oxobutanamide (CID 87961400) is N-(benzimidazol-1-yl)-3-oxobutanamide.
What is the SMILES notation for N-(benzimidazol-1-yl)-3-oxobutanamide?
The canonical SMILES for N-(benzimidazol-1-yl)-3-oxobutanamide is CC(=O)CC(=O)Nn1cnc2ccccc21.
What is the InChIKey of N-(benzimidazol-1-yl)-3-oxobutanamide?
The InChIKey is CUYGPWPQKCLBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-8(15)6-11(16)13-14-7-12-9-4-2-3-5-10(9)14/h2-5,7H,6H2,1H3,(H,13,16).
What are the key properties of N-(benzimidazol-1-yl)-3-oxobutanamide?
N-(benzimidazol-1-yl)-3-oxobutanamide has a molecular weight of 217.23 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzimidazol-1-yl)-3-oxobutanamide is sourced from PubChem (CID 87961400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).