N-cyclopropyl-N-[(4-nitrophenyl)methyl]-3H-benzimidazole-5-carboxamide

C18H16N4O3 — CID 91646641

IUPACN-cyclopropyl-N-[(4-nitrophenyl)methyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(c1ccc2nc[nH]c2c1)N(Cc1ccc([N+](=O)[O-])cc1)C1CC1
InChIInChI=1S/C18H16N4O3/c23-18(13-3-8-16-17(9-13)20-11-19-16)21(14-6-7-14)10-12-1-4-15(5-2-12)22(24)25/h1-5,8-9,11,14H,6-7,10H2,(H,19,20)
InChIKeyZXPLDHCJDIKLFR-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.28
Rot. Bonds5

About N-cyclopropyl-N-[(4-nitrophenyl)methyl]-3H-benzimidazole-5-carboxamide

N-cyclopropyl-N-[(4-nitrophenyl)methyl]-3H-benzimidazole-5-carboxamide (PubChem CID 91646641) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is N-cyclopropyl-N-[(4-nitrophenyl)methyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(4-nitrophenyl)methyl]-3H-benzimidazole-5-carboxamide
PubChem CID91646641
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC NameN-cyclopropyl-N-[(4-nitrophenyl)methyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(c1ccc2nc[nH]c2c1)N(Cc1ccc([N+](=O)[O-])cc1)C1CC1
InChIInChI=1S/C18H16N4O3/c23-18(13-3-8-16-17(9-13)20-11-19-16)21(14-6-7-14)10-12-1-4-15(5-2-12)22(24)25/h1-5,8-9,11,14H,6-7,10H2,(H,19,20)
InChIKeyZXPLDHCJDIKLFR-UHFFFAOYSA-N
XLogP3.28
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
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

N-(4-aminocyclohexyl)-N-ethyl-3H-benzimidazole-5-carboxamide
CID 79114771
N-cyclopropyl-N-(2-methoxyethyl)-3H-benzimidazole-5-carboxamide
CID 54876843
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide
CID 9298236
5-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]furan-2-carboxylic acid
CID 120690672
3-[2-[cyclopropyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 120690673
silver 6-nitro-1H-benzimidazole
CID 19981768
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
CID 7117775
potassium;6-nitro-1H-benzimidazole;bromide
CID 159548284
N-benzyl-N-cyclopropyl-4-ethoxy-3-nitrobenzamide
CID 38270776
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3H-benzimidazole-5-carboxamide
CID 108542164
N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 19120281
N-benzyl-N-cyclopropyl-4-methoxy-3-nitrobenzamide
CID 25486643

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(4-nitrophenyl)methyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-cyclopropyl-N-[(4-nitrophenyl)methyl]-3H-benzimidazole-5-carboxamide (CID 91646641) is N-cyclopropyl-N-[(4-nitrophenyl)methyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[(4-nitrophenyl)methyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[(4-nitrophenyl)methyl]-3H-benzimidazole-5-carboxamide is O=C(c1ccc2nc[nH]c2c1)N(Cc1ccc([N+](=O)[O-])cc1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[(4-nitrophenyl)methyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is ZXPLDHCJDIKLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-18(13-3-8-16-17(9-13)20-11-19-16)21(14-6-7-14)10-12-1-4-15(5-2-12)22(24)25/h1-5,8-9,11,14H,6-7,10H2,(H,19,20).
What are the key properties of N-cyclopropyl-N-[(4-nitrophenyl)methyl]-3H-benzimidazole-5-carboxamide?
N-cyclopropyl-N-[(4-nitrophenyl)methyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 336.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(4-nitrophenyl)methyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 91646641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).