N-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide

C23H28N6O3 — CID 4970832

IUPACN-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide
SMILESCCN1CCN(CCc2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3n2C)CC1
InChIInChI=1S/C23H28N6O3/c1-3-27-12-14-28(15-13-27)11-10-22-25-20-16-18(6-9-21(20)26(22)2)24-23(30)17-4-7-19(8-5-17)29(31)32/h4-9,16H,3,10-15H2,1-2H3,(H,24,30)
InChIKeyMMTGWKLLQKWUCM-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.91
Rot. Bonds7

About N-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide

N-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide (PubChem CID 4970832) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide
PubChem CID4970832
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC NameN-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide
SMILESCCN1CCN(CCc2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3n2C)CC1
InChIInChI=1S/C23H28N6O3/c1-3-27-12-14-28(15-13-27)11-10-22-25-20-16-18(6-9-21(20)26(22)2)24-23(30)17-4-7-19(8-5-17)29(31)32/h4-9,16H,3,10-15H2,1-2H3,(H,24,30)
InChIKeyMMTGWKLLQKWUCM-UHFFFAOYSA-N
XLogP2.91
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.91
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

N-[2-[2-(4-benzoylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide
CID 4888580
N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-4-nitrobenzamide
CID 4895623
N-[2-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylbenzimidazol-5-yl]-4-nitrobenzamide
CID 29093176
4-fluoro-N-[1-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-5-yl]benzamide
CID 4886121
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]-4-methoxybenzamide
CID 46263374
N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide
CID 4888498
N-[2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-methylbenzamide
CID 4888721
N-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-2-methoxybenzamide
CID 4887664
N-[2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-methoxybenzamide
CID 4888718
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide
CID 27050616

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide?
The IUPAC name of N-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide (CID 4970832) is N-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide?
The canonical SMILES for N-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide is CCN1CCN(CCc2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3n2C)CC1.
What is the InChIKey of N-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide?
The InChIKey is MMTGWKLLQKWUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-3-27-12-14-28(15-13-27)11-10-22-25-20-16-18(6-9-21(20)26(22)2)24-23(30)17-4-7-19(8-5-17)29(31)32/h4-9,16H,3,10-15H2,1-2H3,(H,24,30).
What are the key properties of N-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide?
N-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide has a molecular weight of 436.52 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide is sourced from PubChem (CID 4970832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).