[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-methyl-5-nitrophenyl)methanone;hydrochloride

C16H20ClN5O3 — CID 120879001

IUPAC[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-methyl-5-nitrophenyl)methanone;hydrochloride
SMILESCc1cc(C(=O)N2CCNCC2c2nccn2C)cc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C16H19N5O3.ClH/c1-11-7-12(9-13(8-11)21(23)24)16(22)20-6-3-17-10-14(20)15-18-4-5-19(15)2;/h4-5,7-9,14,17H,3,6,10H2,1-2H3;1H
InChIKeyCUKIMURXBWPPIG-UHFFFAOYSA-N
MW365.82 g/mol
LogP1.85
Rot. Bonds3

About [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-methyl-5-nitrophenyl)methanone;hydrochloride

[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-methyl-5-nitrophenyl)methanone;hydrochloride (PubChem CID 120879001) has the molecular formula C16H20ClN5O3 and a molecular weight of 365.82 g/mol. Its IUPAC name is [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-methyl-5-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-methyl-5-nitrophenyl)methanone;hydrochloride
PubChem CID120879001
Molecular FormulaC16H20ClN5O3
Molecular Weight365.82 g/mol
Exact Mass365.13
IUPAC Name[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-methyl-5-nitrophenyl)methanone;hydrochloride
SMILESCc1cc(C(=O)N2CCNCC2c2nccn2C)cc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C16H19N5O3.ClH/c1-11-7-12(9-13(8-11)21(23)24)16(22)20-6-3-17-10-14(20)15-18-4-5-19(15)2;/h4-5,7-9,14,17H,3,6,10H2,1-2H3;1H
InChIKeyCUKIMURXBWPPIG-UHFFFAOYSA-N
XLogP1.85
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 51.85
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

[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
CID 120880659
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 120878912
(3,5-dichlorophenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120880230
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 120878165
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
CID 120880809
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride
CID 120877941
(3,4-difluorophenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 120880181
(3,4-difluorophenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120880182
2,3-dihydro-1H-inden-5-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 120880409
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride
CID 120878211
[4-(difluoromethoxy)-3,5-dimethylphenyl]-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120880336
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-pyridin-3-ylmethanone;dihydrochloride
CID 120878927

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-methyl-5-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-methyl-5-nitrophenyl)methanone;hydrochloride (CID 120879001) is [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-methyl-5-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-methyl-5-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-methyl-5-nitrophenyl)methanone;hydrochloride is Cc1cc(C(=O)N2CCNCC2c2nccn2C)cc([N+](=O)[O-])c1.Cl.
What is the InChIKey of [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-methyl-5-nitrophenyl)methanone;hydrochloride?
The InChIKey is CUKIMURXBWPPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3.ClH/c1-11-7-12(9-13(8-11)21(23)24)16(22)20-6-3-17-10-14(20)15-18-4-5-19(15)2;/h4-5,7-9,14,17H,3,6,10H2,1-2H3;1H.
What are the key properties of [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-methyl-5-nitrophenyl)methanone;hydrochloride?
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-methyl-5-nitrophenyl)methanone;hydrochloride has a molecular weight of 365.82 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-methyl-5-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 120879001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).