1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride

C19H26ClN5O3 — CID 120740217

IUPAC1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride
SMILESCCc1ccc(C2CNCCN2C(=O)CCn2cc([N+](=O)[O-])nc2C)cc1.Cl
InChIInChI=1S/C19H25N5O3.ClH/c1-3-15-4-6-16(7-5-15)17-12-20-9-11-23(17)19(25)8-10-22-13-18(24(26)27)21-14(22)2;/h4-7,13,17,20H,3,8-12H2,1-2H3;1H
InChIKeyCIFFDXJSYAWICM-UHFFFAOYSA-N
MW407.90 g/mol
LogP2.65
Rot. Bonds6

About 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride

1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride (PubChem CID 120740217) has the molecular formula C19H26ClN5O3 and a molecular weight of 407.90 g/mol. Its IUPAC name is 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride
PubChem CID120740217
Molecular FormulaC19H26ClN5O3
Molecular Weight407.90 g/mol
Exact Mass407.17
IUPAC Name1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride
SMILESCCc1ccc(C2CNCCN2C(=O)CCn2cc([N+](=O)[O-])nc2C)cc1.Cl
InChIInChI=1S/C19H25N5O3.ClH/c1-3-15-4-6-16(7-5-15)17-12-20-9-11-23(17)19(25)8-10-22-13-18(24(26)27)21-14(22)2;/h4-7,13,17,20H,3,8-12H2,1-2H3;1H
InChIKeyCIFFDXJSYAWICM-UHFFFAOYSA-N
XLogP2.65
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 52.65
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-(4-ethylphenyl)piperazin-1-yl]-3-(2-propan-2-ylimidazol-1-yl)propan-1-one;dihydrochloride
CID 120740568
1-[2-(4-ethylphenyl)piperazin-1-yl]butan-1-one
CID 120740551
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 120741039
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-phenoxyethanone;hydrochloride
CID 120741482
3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 120741199
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120740438
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 120740014
2-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 120741479
3-(3,4-dimethoxyphenyl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one
CID 120741469
3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride
CID 120741684
3-(1H-benzimidazol-2-yl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 120740153
[2-(4-ethylphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 120740755

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride (CID 120740217) is 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride is CCc1ccc(C2CNCCN2C(=O)CCn2cc([N+](=O)[O-])nc2C)cc1.Cl.
What is the InChIKey of 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride?
The InChIKey is CIFFDXJSYAWICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3.ClH/c1-3-15-4-6-16(7-5-15)17-12-20-9-11-23(17)19(25)8-10-22-13-18(24(26)27)21-14(22)2;/h4-7,13,17,20H,3,8-12H2,1-2H3;1H.
What are the key properties of 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride?
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride has a molecular weight of 407.90 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 120740217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).