3-nitro-N-[1-(2-phenoxyethyl)benzimidazol-2-yl]benzamide

C22H18N4O4 — CID 1492393

IUPAC3-nitro-N-[1-(2-phenoxyethyl)benzimidazol-2-yl]benzamide
SMILESO=C(Nc1nc2ccccc2n1CCOc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H18N4O4/c27-21(16-7-6-8-17(15-16)26(28)29)24-22-23-19-11-4-5-12-20(19)25(22)13-14-30-18-9-2-1-3-10-18/h1-12,15H,13-14H2,(H,23,24,27)
InChIKeyMXXBGGPYDBMSPA-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.28
Rot. Bonds7

About 3-nitro-N-[1-(2-phenoxyethyl)benzimidazol-2-yl]benzamide

3-nitro-N-[1-(2-phenoxyethyl)benzimidazol-2-yl]benzamide (PubChem CID 1492393) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 3-nitro-N-[1-(2-phenoxyethyl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[1-(2-phenoxyethyl)benzimidazol-2-yl]benzamide
PubChem CID1492393
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name3-nitro-N-[1-(2-phenoxyethyl)benzimidazol-2-yl]benzamide
SMILESO=C(Nc1nc2ccccc2n1CCOc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H18N4O4/c27-21(16-7-6-8-17(15-16)26(28)29)24-22-23-19-11-4-5-12-20(19)25(22)13-14-30-18-9-2-1-3-10-18/h1-12,15H,13-14H2,(H,23,24,27)
InChIKeyMXXBGGPYDBMSPA-UHFFFAOYSA-N
XLogP4.28
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethane;N-[1-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-2-yl]-3-nitrobenzamide
CID 159428795
2-(3-nitrophenoxy)-N-(1-propylbenzimidazol-2-yl)acetamide
CID 46686317
4-fluoro-N-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]benzamide
CID 4044810
N-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]-4-methoxybenzamide
CID 3744978
N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide
CID 51277941
2-[(1-butylbenzimidazol-2-yl)carbamoyl]-5-nitrobenzoic acid
CID 56690839
3-[[1-(6-bromohexyl)benzimidazol-2-yl]carbamoyl]benzoic acid
CID 172789945
3-methyl-N-(1-propylbenzimidazol-2-yl)benzamide
CID 8914480
3-ethoxy-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]benzamide
CID 35592391
1-(2-phenoxyethyl)-N-phenylbenzimidazol-2-amine
CID 751751
N-[2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24554264
3-chloro-N-(1-propylbenzimidazol-2-yl)benzamide
CID 4800861

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[1-(2-phenoxyethyl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-nitro-N-[1-(2-phenoxyethyl)benzimidazol-2-yl]benzamide (CID 1492393) is 3-nitro-N-[1-(2-phenoxyethyl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-nitro-N-[1-(2-phenoxyethyl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-nitro-N-[1-(2-phenoxyethyl)benzimidazol-2-yl]benzamide is O=C(Nc1nc2ccccc2n1CCOc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[1-(2-phenoxyethyl)benzimidazol-2-yl]benzamide?
The InChIKey is MXXBGGPYDBMSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c27-21(16-7-6-8-17(15-16)26(28)29)24-22-23-19-11-4-5-12-20(19)25(22)13-14-30-18-9-2-1-3-10-18/h1-12,15H,13-14H2,(H,23,24,27).
What are the key properties of 3-nitro-N-[1-(2-phenoxyethyl)benzimidazol-2-yl]benzamide?
3-nitro-N-[1-(2-phenoxyethyl)benzimidazol-2-yl]benzamide has a molecular weight of 402.41 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[1-(2-phenoxyethyl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 1492393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).