ethane;N-[1-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-2-yl]-3-nitrobenzamide

C23H30N6O3 — CID 159428795

IUPACethane;N-[1-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-2-yl]-3-nitrobenzamide
SMILESCC.CN1CCN(CCn2c(NC(=O)c3cccc([N+](=O)[O-])c3)nc3ccccc32)CC1
InChIInChI=1S/C21H24N6O3.C2H6/c1-24-9-11-25(12-10-24)13-14-26-19-8-3-2-7-18(19)22-21(26)23-20(28)16-5-4-6-17(15-16)27(29)30;1-2/h2-8,15H,9-14H2,1H3,(H,22,23,28);1-2H3
InChIKeyLQSGVRGNUUQLPS-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.47
Rot. Bonds6

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

ethane;N-[1-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-2-yl]-3-nitrobenzamide (PubChem CID 159428795) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is ethane;N-[1-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Nameethane;N-[1-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-2-yl]-3-nitrobenzamide
PubChem CID159428795
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Nameethane;N-[1-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-2-yl]-3-nitrobenzamide
SMILESCC.CN1CCN(CCn2c(NC(=O)c3cccc([N+](=O)[O-])c3)nc3ccccc32)CC1
InChIInChI=1S/C21H24N6O3.C2H6/c1-24-9-11-25(12-10-24)13-14-26-19-8-3-2-7-18(19)22-21(26)23-20(28)16-5-4-6-17(15-16)27(29)30;1-2/h2-8,15H,9-14H2,1H3,(H,22,23,28);1-2H3
InChIKeyLQSGVRGNUUQLPS-UHFFFAOYSA-N
XLogP3.47
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.47
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-nitro-N-[1-(2-phenoxyethyl)benzimidazol-2-yl]benzamide
CID 1492393
N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-3-nitrobenzamide
CID 17236129
3-ethoxy-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]benzamide
CID 35592391
N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide
CID 51277941
3-[[1-(6-bromohexyl)benzimidazol-2-yl]carbamoyl]benzoic acid
CID 172789945
N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]pyridine-4-carboxamide
CID 19576141
2-[(1-butylbenzimidazol-2-yl)carbamoyl]-5-nitrobenzoic acid
CID 56690839
3-methyl-N-(1-propylbenzimidazol-2-yl)benzamide
CID 8914480
2,6-difluoro-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]benzamide
CID 17374527
N-[2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24554264
3-chloro-N-(1-propylbenzimidazol-2-yl)benzamide
CID 4800861
methyl 3-[2-[(3-aminobenzoyl)amino]benzimidazol-1-yl]propanoate
CID 68792716

Frequently Asked Questions

What is the IUPAC name of ethane;N-[1-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-2-yl]-3-nitrobenzamide?
The IUPAC name of ethane;N-[1-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-2-yl]-3-nitrobenzamide (CID 159428795) is ethane;N-[1-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for ethane;N-[1-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for ethane;N-[1-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-2-yl]-3-nitrobenzamide is CC.CN1CCN(CCn2c(NC(=O)c3cccc([N+](=O)[O-])c3)nc3ccccc32)CC1.
What is the InChIKey of ethane;N-[1-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-2-yl]-3-nitrobenzamide?
The InChIKey is LQSGVRGNUUQLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3.C2H6/c1-24-9-11-25(12-10-24)13-14-26-19-8-3-2-7-18(19)22-21(26)23-20(28)16-5-4-6-17(15-16)27(29)30;1-2/h2-8,15H,9-14H2,1H3,(H,22,23,28);1-2H3.
What are the key properties of ethane;N-[1-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-2-yl]-3-nitrobenzamide?
ethane;N-[1-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-2-yl]-3-nitrobenzamide has a molecular weight of 438.53 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[1-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 159428795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).