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

C16H20ClN5O3 — CID 120880659

IUPAC[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N1CCNCC1c1nccn1C.Cl
InChIInChI=1S/C16H19N5O3.ClH/c1-11-3-4-12(21(23)24)9-13(11)16(22)20-8-5-17-10-14(20)15-18-6-7-19(15)2;/h3-4,6-7,9,14,17H,5,8,10H2,1-2H3;1H
InChIKeyAZINTVKKEWRZGM-UHFFFAOYSA-N
MW365.82 g/mol
LogP1.85
Rot. Bonds3

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

[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride (PubChem CID 120880659) 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]-(2-methyl-5-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
PubChem CID120880659
Molecular FormulaC16H20ClN5O3
Molecular Weight365.82 g/mol
Exact Mass365.13
IUPAC Name[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N1CCNCC1c1nccn1C.Cl
InChIInChI=1S/C16H19N5O3.ClH/c1-11-3-4-12(21(23)24)9-13(11)16(22)20-8-5-17-10-14(20)15-18-6-7-19(15)2;/h3-4,6-7,9,14,17H,5,8,10H2,1-2H3;1H
InChIKeyAZINTVKKEWRZGM-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]-(3-methyl-5-nitrophenyl)methanone;hydrochloride
CID 120879001
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride
CID 120877941
[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]-3-(3-nitrophenyl)propan-1-one;hydrochloride
CID 120878211
(2,4-difluoro-5-methylphenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120877772
[2-(3-chlorophenyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
CID 120801969
(2-fluoro-4-methylphenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120879020
[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]-(4-methylphenyl)methanone
CID 120878912
(2-chloro-4,5-difluorophenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 120878629
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 120878813
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone;dihydrochloride
CID 120880759

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride (CID 120880659) is [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride is Cc1ccc([N+](=O)[O-])cc1C(=O)N1CCNCC1c1nccn1C.Cl.
What is the InChIKey of [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride?
The InChIKey is AZINTVKKEWRZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3.ClH/c1-11-3-4-12(21(23)24)9-13(11)16(22)20-8-5-17-10-14(20)15-18-6-7-19(15)2;/h3-4,6-7,9,14,17H,5,8,10H2,1-2H3;1H.
What are the key properties of [2-(1-methylimidazol-2-yl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride?
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(2-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]-(2-methyl-5-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 120880659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).