5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one

C15H21N5O4 — CID 2958144

IUPAC5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(CCO)CC3)cc21
InChIInChI=1S/C15H21N5O4/c1-16-11-9-13(19-5-3-18(4-6-19)7-8-21)14(20(23)24)10-12(11)17(2)15(16)22/h9-10,21H,3-8H2,1-2H3
InChIKeyDAJDMRZCODRJLG-UHFFFAOYSA-N
MW335.36 g/mol
LogP-0.10
Rot. Bonds4

About 5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one

5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one (PubChem CID 2958144) has the molecular formula C15H21N5O4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one
PubChem CID2958144
Molecular FormulaC15H21N5O4
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Name5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(CCO)CC3)cc21
InChIInChI=1S/C15H21N5O4/c1-16-11-9-13(19-5-3-18(4-6-19)7-8-21)14(20(23)24)10-12(11)17(2)15(16)22/h9-10,21H,3-8H2,1-2H3
InChIKeyDAJDMRZCODRJLG-UHFFFAOYSA-N
XLogP-0.10
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1,3-diethyl-5-nitro-1,3-dihydro-2H-benzimidazol-2-one
CID 703851
5-[(2-hydroxyethyl)amino]-6-nitro-1,3-dihydro-2H-benzimidazol-2-one
CID 3094156
1,3-dimethyl-5-nitro-6-[4-(propylsulfonyl)piperazin-1-yl]-1,3-dihydro-2H-benzimidazol-2-one
CID 3319585
1,3-Diethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one
CID 2957371
5-Dimethylamino-4,6-dinitro-1,3-dihydro-benzoimidazol-2-one
CID 3093030
5-[4-(ethylsulfonyl)piperazin-1-yl]-1,3-dimethyl-6-nitro-1,3-dihydro-2H-benzimidazol-2-one
CID 3721186
1,3-Dimethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one
CID 2954158
2-[5-[2-hydroxyethyl(methyl)amino]-N-methyl-2,4-dinitroanilino]ethanol
CID 3107690
3-[4-[4-(4-Fluorophenyl)piperazin-1-yl]butyl]-1-methyl-5-nitrobenzimidazol-2-one
CID 58511874
1,3-Dimethyl-5-(4-methylsulfonylpiperazin-1-yl)-6-nitrobenzimidazol-2-one
CID 2957518
5-[4-(2,2-Dimethylpropanoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 2957998
ethyl [4-(1,3-dimethyl-6-nitro-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-1-piperazinyl](oxo)acetate
CID 2973480

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The IUPAC name of 5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one (CID 2958144) is 5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The canonical SMILES for 5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one is Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(CCO)CC3)cc21.
What is the InChIKey of 5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The InChIKey is DAJDMRZCODRJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O4/c1-16-11-9-13(19-5-3-18(4-6-19)7-8-21)14(20(23)24)10-12(11)17(2)15(16)22/h9-10,21H,3-8H2,1-2H3.
What are the key properties of 5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one?
5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one has a molecular weight of 335.36 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one is sourced from PubChem (CID 2958144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).