N-ethyl-N-prop-2-enyl-3H-benzimidazole-5-carboxamide

C13H15N3O — CID 78984706

IUPACN-ethyl-N-prop-2-enyl-3H-benzimidazole-5-carboxamide
SMILESC=CCN(CC)C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C13H15N3O/c1-3-7-16(4-2)13(17)10-5-6-11-12(8-10)15-9-14-11/h3,5-6,8-9H,1,4,7H2,2H3,(H,14,15)
InChIKeyQZOSFZIVHUQFOF-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.21
Rot. Bonds4

About N-ethyl-N-prop-2-enyl-3H-benzimidazole-5-carboxamide

N-ethyl-N-prop-2-enyl-3H-benzimidazole-5-carboxamide (PubChem CID 78984706) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is N-ethyl-N-prop-2-enyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-prop-2-enyl-3H-benzimidazole-5-carboxamide
PubChem CID78984706
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC NameN-ethyl-N-prop-2-enyl-3H-benzimidazole-5-carboxamide
SMILESC=CCN(CC)C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C13H15N3O/c1-3-7-16(4-2)13(17)10-5-6-11-12(8-10)15-9-14-11/h3,5-6,8-9H,1,4,7H2,2H3,(H,14,15)
InChIKeyQZOSFZIVHUQFOF-UHFFFAOYSA-N
XLogP2.21
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3H-benzimidazole-5-carbonyl(prop-2-enyl)amino]acetate
CID 115538918
N-ethyl-2-oxo-N-prop-2-enyl-1H-pyridine-4-carboxamide
CID 103764844
N,N-bis(2-methoxyethyl)-3H-benzimidazole-5-carboxamide
CID 43397885
2-[3H-benzimidazole-5-carbonyl(2-methylpropyl)amino]acetic acid
CID 63072381
methyl 2-[3H-benzimidazole-5-carbonyl(propyl)amino]acetate
CID 60959275
N-ethyl-3-nitro-N-prop-2-enylbenzamide
CID 84558938
N-methyl-N-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 43420531
N-ethyl-3,4-difluoro-N-prop-2-enylbenzamide
CID 84559876
N-(4-aminocyclohexyl)-N-ethyl-3H-benzimidazole-5-carboxamide
CID 79114771
N-ethyl-N-prop-2-enyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 113363668
bis(3H-benzimidazol-5-yl)methanone
CID 71332789
2-[3H-benzimidazole-5-carbonyl(tert-butyl)amino]acetic acid
CID 79265620

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-prop-2-enyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-ethyl-N-prop-2-enyl-3H-benzimidazole-5-carboxamide (CID 78984706) is N-ethyl-N-prop-2-enyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-ethyl-N-prop-2-enyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-ethyl-N-prop-2-enyl-3H-benzimidazole-5-carboxamide is C=CCN(CC)C(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-ethyl-N-prop-2-enyl-3H-benzimidazole-5-carboxamide?
The InChIKey is QZOSFZIVHUQFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-3-7-16(4-2)13(17)10-5-6-11-12(8-10)15-9-14-11/h3,5-6,8-9H,1,4,7H2,2H3,(H,14,15).
What are the key properties of N-ethyl-N-prop-2-enyl-3H-benzimidazole-5-carboxamide?
N-ethyl-N-prop-2-enyl-3H-benzimidazole-5-carboxamide has a molecular weight of 229.28 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-prop-2-enyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 78984706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).