1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone

C15H19N5O3 — CID 938744

IUPAC1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2nc3cc([N+](=O)[O-])ccc3n2C)CC1
InChIInChI=1S/C15H19N5O3/c1-11(21)19-7-5-18(6-8-19)10-15-16-13-9-12(20(22)23)3-4-14(13)17(15)2/h3-4,9H,5-8,10H2,1-2H3
InChIKeyBXKZJUCKNGLAOH-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.15
Rot. Bonds3

About 1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone

1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 938744) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone
PubChem CID938744
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2nc3cc([N+](=O)[O-])ccc3n2C)CC1
InChIInChI=1S/C15H19N5O3/c1-11(21)19-7-5-18(6-8-19)10-15-16-13-9-12(20(22)23)3-4-14(13)17(15)2/h3-4,9H,5-8,10H2,1-2H3
InChIKeyBXKZJUCKNGLAOH-UHFFFAOYSA-N
XLogP1.15
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(2,4-Dinitrophenyl)benzimidazole
CID 2831910
5-Nitro-1-phenylbenzimidazole
CID 739094
1-{4-[(1-methyl-5-nitro-1H-benzimidazol-2-yl)methyl]piperazin-1-yl}butan-1-one
CID 4886315
1-Ethyl-5-nitro-1H-benzo[D]imidazole
CID 3456454
Flunitazene
CID 156588967
N-(1-methylbenzimidazol-5-yl)acetamide
CID 965364
3-(1,2-Dimethylbenzimidazol-5-yl)-1-phenyl-1-prop-2-enylurea
CID 893311
1-(1,2-Dimethylbenzimidazol-5-yl)-3-(3-nitrophenyl)urea
CID 893937
N-[1-methyl-2-(piperidin-1-ylmethyl)-1H-benzimidazol-5-yl]propanamide
CID 1509016
N-(2-cyclohexyl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl)propanamide
CID 1512073
1,3-dibenzyl-2-methyl-6-nitro-1H-3,1-benzimidazol-3-ium chloride
CID 2841408
2-(2-Methoxyethyl)-8-nitro-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole
CID 2968856

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone (CID 938744) is 1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2nc3cc([N+](=O)[O-])ccc3n2C)CC1.
What is the InChIKey of 1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is BXKZJUCKNGLAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-11(21)19-7-5-18(6-8-19)10-15-16-13-9-12(20(22)23)3-4-14(13)17(15)2/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone?
1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 317.35 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 938744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).