5,6-dimethyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole

C16H23N5O2 — CID 135161128

IUPAC5,6-dimethyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole
SMILESCc1cc2c(nc(N3CCNCC3)n2C(C)C)c([N+](=O)[O-])c1C
InChIInChI=1S/C16H23N5O2/c1-10(2)20-13-9-11(3)12(4)15(21(22)23)14(13)18-16(20)19-7-5-17-6-8-19/h9-10,17H,5-8H2,1-4H3
InChIKeyDDLGOAWAHFDXQF-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.55
Rot. Bonds3

About 5,6-dimethyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole

5,6-dimethyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole (PubChem CID 135161128) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 5,6-dimethyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name5,6-dimethyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole
PubChem CID135161128
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name5,6-dimethyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole
SMILESCc1cc2c(nc(N3CCNCC3)n2C(C)C)c([N+](=O)[O-])c1C
InChIInChI=1S/C16H23N5O2/c1-10(2)20-13-9-11(3)12(4)15(21(22)23)14(13)18-16(20)19-7-5-17-6-8-19/h9-10,17H,5-8H2,1-4H3
InChIKeyDDLGOAWAHFDXQF-UHFFFAOYSA-N
XLogP2.55
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
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

5-bromo-6-methyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole;2,2,2-trifluoroacetic acid
CID 118524536
1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-4-amine;hydrochloride
CID 135144620
5,6-dichloro-1-ethyl-4-nitro-2-piperazin-1-ylbenzimidazole;hydrochloride
CID 135144731
2-piperazin-1-yl-1-propan-2-ylbenzimidazole
CID 22636223
(3S)-1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine
CID 90242359
2-(1,4-diazepan-1-yl)-1-propan-2-ylbenzimidazole-4-carboxamide
CID 18428034
[1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-yl]methanol
CID 118524591
1-(5,6-dibromo-4-nitro-1-propan-2-ylbenzimidazol-2-yl)piperidin-3-amine;hydrochloride
CID 135144719
(3R)-1-(5-bromo-6-fluoro-4-nitro-1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-3-amine;hydrochloride
CID 135144696
5,6-dibromo-4-nitro-2-piperazin-1-yl-1-(2-piperazin-1-ylethyl)benzimidazole
CID 118524557
2-(5,6-dibromo-4-nitro-2-piperazin-1-ylbenzimidazol-1-yl)ethanol;hydrochloride
CID 135144665
5,6-dibromo-4-nitro-2-piperazin-1-yl-1-prop-2-ynylbenzimidazole;hydrochloride
CID 118524567

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole?
The IUPAC name of 5,6-dimethyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole (CID 135161128) is 5,6-dimethyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole.
What is the SMILES notation for 5,6-dimethyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole?
The canonical SMILES for 5,6-dimethyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole is Cc1cc2c(nc(N3CCNCC3)n2C(C)C)c([N+](=O)[O-])c1C.
What is the InChIKey of 5,6-dimethyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole?
The InChIKey is DDLGOAWAHFDXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-10(2)20-13-9-11(3)12(4)15(21(22)23)14(13)18-16(20)19-7-5-17-6-8-19/h9-10,17H,5-8H2,1-4H3.
What are the key properties of 5,6-dimethyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole?
5,6-dimethyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole has a molecular weight of 317.39 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-4-nitro-2-piperazin-1-yl-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 135161128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).