N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-4-nitrobenzamide

C28H30N6O3 — CID 4895623

IUPACN-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-4-nitrobenzamide
SMILESCc1ccc(N2CCN(CCc3nc4cc(NC(=O)c5ccc([N+](=O)[O-])cc5)ccc4n3C)CC2)cc1
InChIInChI=1S/C28H30N6O3/c1-20-3-8-23(9-4-20)33-17-15-32(16-18-33)14-13-27-30-25-19-22(7-12-26(25)31(27)2)29-28(35)21-5-10-24(11-6-21)34(36)37/h3-12,19H,13-18H2,1-2H3,(H,29,35)
InChIKeyQQTFFPLSOBVRDZ-UHFFFAOYSA-N
MW498.59 g/mol
LogP4.41
Rot. Bonds7

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

N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-4-nitrobenzamide (PubChem CID 4895623) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-4-nitrobenzamide
PubChem CID4895623
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC NameN-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-4-nitrobenzamide
SMILESCc1ccc(N2CCN(CCc3nc4cc(NC(=O)c5ccc([N+](=O)[O-])cc5)ccc4n3C)CC2)cc1
InChIInChI=1S/C28H30N6O3/c1-20-3-8-23(9-4-20)33-17-15-32(16-18-33)14-13-27-30-25-19-22(7-12-26(25)31(27)2)29-28(35)21-5-10-24(11-6-21)34(36)37/h3-12,19H,13-18H2,1-2H3,(H,29,35)
InChIKeyQQTFFPLSOBVRDZ-UHFFFAOYSA-N
XLogP4.41
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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
N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-3-nitrobenzamide
CID 4895850
N-[2-[2-(4-benzoylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide
CID 4888580
N-[2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-methylbenzamide
CID 4888721
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
1-[1-methyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-5-yl]-3-phenylurea
CID 4886323
N-[1-methyl-2-[2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-5-yl]propanamide
CID 4886719
N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-2-methylpropanamide
CID 4898424
3-methyl-N-[1-methyl-2-(2-morpholin-4-ylethyl)benzimidazol-5-yl]benzamide
CID 4890224
N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide
CID 4887385
N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide
CID 4888498

Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-4-nitrobenzamide?
The IUPAC name of N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-4-nitrobenzamide (CID 4895623) is N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-4-nitrobenzamide?
The canonical SMILES for N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-4-nitrobenzamide is Cc1ccc(N2CCN(CCc3nc4cc(NC(=O)c5ccc([N+](=O)[O-])cc5)ccc4n3C)CC2)cc1.
What is the InChIKey of N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-4-nitrobenzamide?
The InChIKey is QQTFFPLSOBVRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-20-3-8-23(9-4-20)33-17-15-32(16-18-33)14-13-27-30-25-19-22(7-12-26(25)31(27)2)29-28(35)21-5-10-24(11-6-21)34(36)37/h3-12,19H,13-18H2,1-2H3,(H,29,35).
What are the key properties of N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-4-nitrobenzamide?
N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-4-nitrobenzamide has a molecular weight of 498.59 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-2-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]benzimidazol-5-yl]-4-nitrobenzamide is sourced from PubChem (CID 4895623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).