N-[2-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylbenzimidazol-5-yl]-4-nitrobenzamide

C24H30N6O3 — CID 29093176

IUPACN-[2-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylbenzimidazol-5-yl]-4-nitrobenzamide
SMILESCCN1CCN(Cc2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3n2C(C)C)CC1
InChIInChI=1S/C24H30N6O3/c1-4-27-11-13-28(14-12-27)16-23-26-21-15-19(7-10-22(21)29(23)17(2)3)25-24(31)18-5-8-20(9-6-18)30(32)33/h5-10,15,17H,4,11-14,16H2,1-3H3,(H,25,31)
InChIKeyYSBCPZHQCFCROZ-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.92
Rot. Bonds7

About N-[2-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylbenzimidazol-5-yl]-4-nitrobenzamide

N-[2-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylbenzimidazol-5-yl]-4-nitrobenzamide (PubChem CID 29093176) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[2-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylbenzimidazol-5-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylbenzimidazol-5-yl]-4-nitrobenzamide
PubChem CID29093176
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC NameN-[2-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylbenzimidazol-5-yl]-4-nitrobenzamide
SMILESCCN1CCN(Cc2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3n2C(C)C)CC1
InChIInChI=1S/C24H30N6O3/c1-4-27-11-13-28(14-12-27)16-23-26-21-15-19(7-10-22(21)29(23)17(2)3)25-24(31)18-5-8-20(9-6-18)30(32)33/h5-10,15,17H,4,11-14,16H2,1-3H3,(H,25,31)
InChIKeyYSBCPZHQCFCROZ-UHFFFAOYSA-N
XLogP3.92
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.92
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-ethylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide
CID 4970832
ethyl 4-[[5-[(3-nitrobenzoyl)amino]-1-propan-2-ylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate
CID 46263509
4-fluoro-N-[1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)benzimidazol-5-yl]benzamide
CID 50745138
4-fluoro-N-[2-(piperidin-1-ylmethyl)-1-propan-2-ylbenzimidazol-5-yl]benzamide
CID 53207572
N-[2-[(4-ethylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]-4-methoxybenzamide
CID 46263374
N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-3-nitrobenzamide
CID 17236129
2-chloro-N-[2-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylbenzimidazol-5-yl]benzamide
CID 17236094
N-[1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)benzimidazol-5-yl]butanamide
CID 53207693
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-methylpiperidin-1-yl)methyl]-1-propan-2-ylbenzimidazol-5-yl]acetamide
CID 53003175
3-methyl-N-[1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)benzimidazol-5-yl]butanamide
CID 50745125

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylbenzimidazol-5-yl]-4-nitrobenzamide?
The IUPAC name of N-[2-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylbenzimidazol-5-yl]-4-nitrobenzamide (CID 29093176) is N-[2-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylbenzimidazol-5-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylbenzimidazol-5-yl]-4-nitrobenzamide?
The canonical SMILES for N-[2-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylbenzimidazol-5-yl]-4-nitrobenzamide is CCN1CCN(Cc2nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3n2C(C)C)CC1.
What is the InChIKey of N-[2-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylbenzimidazol-5-yl]-4-nitrobenzamide?
The InChIKey is YSBCPZHQCFCROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-4-27-11-13-28(14-12-27)16-23-26-21-15-19(7-10-22(21)29(23)17(2)3)25-24(31)18-5-8-20(9-6-18)30(32)33/h5-10,15,17H,4,11-14,16H2,1-3H3,(H,25,31).
What are the key properties of N-[2-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylbenzimidazol-5-yl]-4-nitrobenzamide?
N-[2-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylbenzimidazol-5-yl]-4-nitrobenzamide has a molecular weight of 450.54 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylbenzimidazol-5-yl]-4-nitrobenzamide is sourced from PubChem (CID 29093176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).