1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride

C16H20ClN5O3 — CID 120877941

IUPAC1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N5O3.ClH/c1-19-8-7-18-16(19)14-11-17-6-9-20(14)15(22)10-12-2-4-13(5-3-12)21(23)24;/h2-5,7-8,14,17H,6,9-11H2,1H3;1H
InChIKeyTYPFQPYTGCICBE-UHFFFAOYSA-N
MW365.82 g/mol
LogP1.47
Rot. Bonds4

About 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride

1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride (PubChem CID 120877941) has the molecular formula C16H20ClN5O3 and a molecular weight of 365.82 g/mol. Its IUPAC name is 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride
PubChem CID120877941
Molecular FormulaC16H20ClN5O3
Molecular Weight365.82 g/mol
Exact Mass365.13
IUPAC Name1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N5O3.ClH/c1-19-8-7-18-16(19)14-11-17-6-9-20(14)15(22)10-12-2-4-13(5-3-12)21(23)24;/h2-5,7-8,14,17H,6,9-11H2,1H3;1H
InChIKeyTYPFQPYTGCICBE-UHFFFAOYSA-N
XLogP1.47
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 51.47
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

1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride
CID 120878211
2-(4-ethoxyphenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120878647
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
CID 120880659
2-(3-bromo-4-fluorophenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120877315
2-(2-fluorophenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120879127
2-(2,6-dichlorophenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120880473
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone
CID 120879066
3-(4-ethoxyphenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120878055
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-pyrazol-1-ylethanone;dihydrochloride
CID 120879343
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-methyl-5-nitrophenyl)methanone;hydrochloride
CID 120879001
2-(2-methoxyphenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120878371
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
CID 120880809

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride?
The IUPAC name of 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride (CID 120877941) is 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride is Cl.Cn1ccnc1C1CNCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride?
The InChIKey is TYPFQPYTGCICBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3.ClH/c1-19-8-7-18-16(19)14-11-17-6-9-20(14)15(22)10-12-2-4-13(5-3-12)21(23)24;/h2-5,7-8,14,17H,6,9-11H2,1H3;1H.
What are the key properties of 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride?
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride has a molecular weight of 365.82 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride is sourced from PubChem (CID 120877941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).