2-[(E)-3-ethenyliminoprop-1-enyl]-N-(1-oxopropan-2-yl)-3H-benzimidazole-5-carboxamide

C16H16N4O2 — CID 142864541

IUPAC2-[(E)-3-ethenyliminoprop-1-enyl]-N-(1-oxopropan-2-yl)-3H-benzimidazole-5-carboxamide
SMILESC=C/N=C/C=C/c1nc2ccc(C(=O)NC(C)C=O)cc2[nH]1
InChIInChI=1S/C16H16N4O2/c1-3-17-8-4-5-15-19-13-7-6-12(9-14(13)20-15)16(22)18-11(2)10-21/h3-11H,1H2,2H3,(H,18,22)(H,19,20)/b5-4+,17-8+
InChIKeyRHRXMHPKUFMESW-CJQNLKEBSA-N
MW296.33 g/mol
LogP2.11
Rot. Bonds6

About 2-[(E)-3-ethenyliminoprop-1-enyl]-N-(1-oxopropan-2-yl)-3H-benzimidazole-5-carboxamide

2-[(E)-3-ethenyliminoprop-1-enyl]-N-(1-oxopropan-2-yl)-3H-benzimidazole-5-carboxamide (PubChem CID 142864541) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[(E)-3-ethenyliminoprop-1-enyl]-N-(1-oxopropan-2-yl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(E)-3-ethenyliminoprop-1-enyl]-N-(1-oxopropan-2-yl)-3H-benzimidazole-5-carboxamide
PubChem CID142864541
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name2-[(E)-3-ethenyliminoprop-1-enyl]-N-(1-oxopropan-2-yl)-3H-benzimidazole-5-carboxamide
SMILESC=C/N=C/C=C/c1nc2ccc(C(=O)NC(C)C=O)cc2[nH]1
InChIInChI=1S/C16H16N4O2/c1-3-17-8-4-5-15-19-13-7-6-12(9-14(13)20-15)16(22)18-11(2)10-21/h3-11H,1H2,2H3,(H,18,22)(H,19,20)/b5-4+,17-8+
InChIKeyRHRXMHPKUFMESW-CJQNLKEBSA-N
XLogP2.11
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-oxopropan-2-yl]benzamide
CID 59710359
2-chloro-N-[(1S)-1-cyclopropylethyl]-3H-benzimidazole-5-carboxamide
CID 100787032
2-formyl-3H-benzimidazole-5-carbonyl chloride
CID 130881700
N-[(2S)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 54216769
2-chloro-N-[(1R)-1-phenylethyl]-3H-benzimidazole-5-carboxamide
CID 100787163
4-chloro-N-(1-oxopropan-2-yl)benzamide
CID 54017206
N-(4-acetamidophenyl)-2-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 110765669
2-(2,6-dichlorophenyl)-N-[(1R)-1-phenylethyl]-3H-benzimidazole-5-carboxamide;2-(2,6-dichlorophenyl)-N-[(1S)-1-phenylethyl]-3H-benzimidazole-5-carboxamide
CID 160994973
2-(difluoromethyl)-N-[1-(4-propan-2-ylphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 56561316
2-methyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3H-benzimidazole-5-carboxamide
CID 51495335
2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
CID 6918212
4-fluoro-3-(4-fluorophenyl)-N-(1-oxopropan-2-yl)benzamide
CID 167446103

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-ethenyliminoprop-1-enyl]-N-(1-oxopropan-2-yl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[(E)-3-ethenyliminoprop-1-enyl]-N-(1-oxopropan-2-yl)-3H-benzimidazole-5-carboxamide (CID 142864541) is 2-[(E)-3-ethenyliminoprop-1-enyl]-N-(1-oxopropan-2-yl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(E)-3-ethenyliminoprop-1-enyl]-N-(1-oxopropan-2-yl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(E)-3-ethenyliminoprop-1-enyl]-N-(1-oxopropan-2-yl)-3H-benzimidazole-5-carboxamide is C=C/N=C/C=C/c1nc2ccc(C(=O)NC(C)C=O)cc2[nH]1.
What is the InChIKey of 2-[(E)-3-ethenyliminoprop-1-enyl]-N-(1-oxopropan-2-yl)-3H-benzimidazole-5-carboxamide?
The InChIKey is RHRXMHPKUFMESW-CJQNLKEBSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-3-17-8-4-5-15-19-13-7-6-12(9-14(13)20-15)16(22)18-11(2)10-21/h3-11H,1H2,2H3,(H,18,22)(H,19,20)/b5-4+,17-8+.
What are the key properties of 2-[(E)-3-ethenyliminoprop-1-enyl]-N-(1-oxopropan-2-yl)-3H-benzimidazole-5-carboxamide?
2-[(E)-3-ethenyliminoprop-1-enyl]-N-(1-oxopropan-2-yl)-3H-benzimidazole-5-carboxamide has a molecular weight of 296.33 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-ethenyliminoprop-1-enyl]-N-(1-oxopropan-2-yl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 142864541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).