1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride

C17H22ClN5O3 — CID 120878211

IUPAC1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1C(=O)CCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N5O3.ClH/c1-20-9-8-19-17(20)15-12-18-7-10-21(15)16(23)6-5-13-3-2-4-14(11-13)22(24)25;/h2-4,8-9,11,15,18H,5-7,10,12H2,1H3;1H
InChIKeyCJWFRKQDCFPKRL-UHFFFAOYSA-N
MW379.85 g/mol
LogP1.86
Rot. Bonds5

About 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride

1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride (PubChem CID 120878211) has the molecular formula C17H22ClN5O3 and a molecular weight of 379.85 g/mol. Its IUPAC name is 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride
PubChem CID120878211
Molecular FormulaC17H22ClN5O3
Molecular Weight379.85 g/mol
Exact Mass379.14
IUPAC Name1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1C(=O)CCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N5O3.ClH/c1-20-9-8-19-17(20)15-12-18-7-10-21(15)16(23)6-5-13-3-2-4-14(11-13)22(24)25;/h2-4,8-9,11,15,18H,5-7,10,12H2,1H3;1H
InChIKeyCJWFRKQDCFPKRL-UHFFFAOYSA-N
XLogP1.86
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 51.86
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]-2-(4-nitrophenyl)ethanone;hydrochloride
CID 120877941
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 120878290
2-(1-methylimidazol-2-yl)-1-[(3-nitrophenyl)methyl]piperazine
CID 120870371
3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730938
3-(4-ethoxyphenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120878055
3-(2-methoxyphenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120880881
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
CID 120880659
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone;hydrochloride
CID 120878511
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 120878181
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride
CID 120880193
2-(3-methoxyphenoxy)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone
CID 120879016
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-methyl-5-nitrophenyl)methanone;hydrochloride
CID 120879001

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride?
The IUPAC name of 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride (CID 120878211) is 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride is Cl.Cn1ccnc1C1CNCCN1C(=O)CCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride?
The InChIKey is CJWFRKQDCFPKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3.ClH/c1-20-9-8-19-17(20)15-12-18-7-10-21(15)16(23)6-5-13-3-2-4-14(11-13)22(24)25;/h2-4,8-9,11,15,18H,5-7,10,12H2,1H3;1H.
What are the key properties of 1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride?
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride has a molecular weight of 379.85 g/mol, XLogP of 1.86, 5 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]-3-(3-nitrophenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 120878211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).