N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-3-nitrobenzamide

C17H16N4O3 — CID 719776

IUPACN-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCc2nc3ccccc3[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O3/c1-11-6-7-12(10-15(11)21(23)24)17(22)18-9-8-16-19-13-4-2-3-5-14(13)20-16/h2-7,10H,8-9H2,1H3,(H,18,22)(H,19,20)
InChIKeyJPRUSVVGPCANJQ-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.75
Rot. Bonds5

About N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-3-nitrobenzamide

N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-3-nitrobenzamide (PubChem CID 719776) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-3-nitrobenzamide
PubChem CID719776
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC NameN-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCc2nc3ccccc3[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O3/c1-11-6-7-12(10-15(11)21(23)24)17(22)18-9-8-16-19-13-4-2-3-5-14(13)20-16/h2-7,10H,8-9H2,1H3,(H,18,22)(H,19,20)
InChIKeyJPRUSVVGPCANJQ-UHFFFAOYSA-N
XLogP2.75
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Felcisetrag
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AG-14361
CID 9840076
2-(1H-1,3-benzodiazol-2-yl)-1-(4-nitrophenyl)ethan-1-one
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2-(1-cyclopentylazepan-4-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 25190738
2-(1,3-dimethylpyrrolidin-3-yl)-1H-1,3-benzodiazole-4-carboxamide
CID 25190749
N-(1H-benzo[d]imidazol-2-yl)-3-nitrobenzamide
CID 3572750
(R)-2-(2-methylpyrrolidin-2-yl)-1H-benzo(d)imidazole-4-carboxamide dihydrochloride
CID 45480520
Benzamide, N-1H-benzimidazol-2-yl-4-nitro-
CID 3761604

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-3-nitrobenzamide (CID 719776) is N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NCCc2nc3ccccc3[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-3-nitrobenzamide?
The InChIKey is JPRUSVVGPCANJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-11-6-7-12(10-15(11)21(23)24)17(22)18-9-8-16-19-13-4-2-3-5-14(13)20-16/h2-7,10H,8-9H2,1H3,(H,18,22)(H,19,20).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-3-nitrobenzamide?
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-3-nitrobenzamide has a molecular weight of 324.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 719776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).