N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-3-nitrobenzamide

C22H26N6O3 — CID 17236129

IUPACN-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-3-nitrobenzamide
SMILESCCn1c(CN2CCN(C)CC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21
InChIInChI=1S/C22H26N6O3/c1-3-27-20-8-7-17(23-22(29)16-5-4-6-18(13-16)28(30)31)14-19(20)24-21(27)15-26-11-9-25(2)10-12-26/h4-8,13-14H,3,9-12,15H2,1-2H3,(H,23,29)
InChIKeyZMAMDXJHKUZMMF-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.96
Rot. Bonds6

About N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-3-nitrobenzamide

N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-3-nitrobenzamide (PubChem CID 17236129) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-3-nitrobenzamide
PubChem CID17236129
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC NameN-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-3-nitrobenzamide
SMILESCCn1c(CN2CCN(C)CC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21
InChIInChI=1S/C22H26N6O3/c1-3-27-20-8-7-17(23-22(29)16-5-4-6-18(13-16)28(30)31)14-19(20)24-21(27)15-26-11-9-25(2)10-12-26/h4-8,13-14H,3,9-12,15H2,1-2H3,(H,23,29)
InChIKeyZMAMDXJHKUZMMF-UHFFFAOYSA-N
XLogP2.96
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-bromo-N-[1-ethyl-2-[(4-ethylpiperazin-1-yl)methyl]benzimidazol-5-yl]benzamide
CID 17236159
4-tert-butyl-N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]benzamide
CID 17236238
N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]thiophene-2-carboxamide
CID 17236134
ethyl 4-[[5-[(3-nitrobenzoyl)amino]-1-propan-2-ylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate
CID 46263509
N-[1-(2-methoxyethyl)-2-(pyrazol-1-ylmethyl)benzimidazol-5-yl]-3-nitrobenzamide
CID 35176976
N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-3-nitrobenzamide
CID 4972043
N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-3-nitrobenzamide
CID 4895850
N-[2-[(4-ethylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-3-methylbenzamide
CID 46263370
N-[2-(2-acetamidoethyl)-1-methylbenzimidazol-5-yl]-3-nitrobenzamide
CID 4890462
N-[2-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylbenzimidazol-5-yl]-4-nitrobenzamide
CID 29093176
ethane;N-[1-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-2-yl]-3-nitrobenzamide
CID 159428795
1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid
CID 138003594

Frequently Asked Questions

What is the IUPAC name of N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-3-nitrobenzamide (CID 17236129) is N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-3-nitrobenzamide is CCn1c(CN2CCN(C)CC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21.
What is the InChIKey of N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-3-nitrobenzamide?
The InChIKey is ZMAMDXJHKUZMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-3-27-20-8-7-17(23-22(29)16-5-4-6-18(13-16)28(30)31)14-19(20)24-21(27)15-26-11-9-25(2)10-12-26/h4-8,13-14H,3,9-12,15H2,1-2H3,(H,23,29).
What are the key properties of N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-3-nitrobenzamide?
N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-3-nitrobenzamide has a molecular weight of 422.49 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-3-nitrobenzamide is sourced from PubChem (CID 17236129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).