2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methyl-5-nitrobenzimidazole

C16H23N5O2 — CID 4859845

IUPAC2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methyl-5-nitrobenzimidazole
SMILESCCN1CCN(CCc2nc3cc([N+](=O)[O-])ccc3n2C)CC1
InChIInChI=1S/C16H23N5O2/c1-3-19-8-10-20(11-9-19)7-6-16-17-14-12-13(21(22)23)4-5-15(14)18(16)2/h4-5,12H,3,6-11H2,1-2H3
InChIKeyNIUGDFAUBVCHKJ-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.66
Rot. Bonds5

About 2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methyl-5-nitrobenzimidazole

2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methyl-5-nitrobenzimidazole (PubChem CID 4859845) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methyl-5-nitrobenzimidazole.

Molecular Properties

Compound Name2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methyl-5-nitrobenzimidazole
PubChem CID4859845
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methyl-5-nitrobenzimidazole
SMILESCCN1CCN(CCc2nc3cc([N+](=O)[O-])ccc3n2C)CC1
InChIInChI=1S/C16H23N5O2/c1-3-19-8-10-20(11-9-19)7-6-16-17-14-12-13(21(22)23)4-5-15(14)18(16)2/h4-5,12H,3,6-11H2,1-2H3
InChIKeyNIUGDFAUBVCHKJ-UHFFFAOYSA-N
XLogP1.66
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methyl-5-nitrobenzimidazole?
The IUPAC name of 2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methyl-5-nitrobenzimidazole (CID 4859845) is 2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methyl-5-nitrobenzimidazole.
What is the SMILES notation for 2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methyl-5-nitrobenzimidazole?
The canonical SMILES for 2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methyl-5-nitrobenzimidazole is CCN1CCN(CCc2nc3cc([N+](=O)[O-])ccc3n2C)CC1.
What is the InChIKey of 2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methyl-5-nitrobenzimidazole?
The InChIKey is NIUGDFAUBVCHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-3-19-8-10-20(11-9-19)7-6-16-17-14-12-13(21(22)23)4-5-15(14)18(16)2/h4-5,12H,3,6-11H2,1-2H3.
What are the key properties of 2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methyl-5-nitrobenzimidazole?
2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methyl-5-nitrobenzimidazole has a molecular weight of 317.39 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-methyl-5-nitrobenzimidazole is sourced from PubChem (CID 4859845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).