1-(2,3-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)propan-1-one;hydrochloride

C15H22ClN3O3 — CID 120572423

IUPAC1-(2,3-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)propan-1-one;hydrochloride
SMILESCC1NCCN(C(=O)CCc2cccc([N+](=O)[O-])c2)C1C.Cl
InChIInChI=1S/C15H21N3O3.ClH/c1-11-12(2)17(9-8-16-11)15(19)7-6-13-4-3-5-14(10-13)18(20)21;/h3-5,10-12,16H,6-9H2,1-2H3;1H
InChIKeyCFKCIAPUFHDVHA-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.16
Rot. Bonds4

About 1-(2,3-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)propan-1-one;hydrochloride

1-(2,3-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)propan-1-one;hydrochloride (PubChem CID 120572423) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is 1-(2,3-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)propan-1-one;hydrochloride
PubChem CID120572423
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Name1-(2,3-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)propan-1-one;hydrochloride
SMILESCC1NCCN(C(=O)CCc2cccc([N+](=O)[O-])c2)C1C.Cl
InChIInChI=1S/C15H21N3O3.ClH/c1-11-12(2)17(9-8-16-11)15(19)7-6-13-4-3-5-14(10-13)18(20)21;/h3-5,10-12,16H,6-9H2,1-2H3;1H
InChIKeyCFKCIAPUFHDVHA-UHFFFAOYSA-N
XLogP2.16
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(4-bromo-3-methylphenyl)-1-(2,3-dimethylpiperazin-1-yl)propan-1-one
CID 120571442
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride
CID 119578582
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride
CID 120878211
3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730938
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone
CID 115737304
(2,3-dimethylpiperazin-1-yl)-(2-methyl-4-nitrophenyl)methanone;hydrochloride
CID 120570541
1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356438
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride
CID 119434799
4-(3,4-dichlorophenyl)-1-(2,3-dimethylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120572031
2-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone;hydrochloride
CID 120570751
3-(2-aminophenyl)-1-(2,3-dimethylpiperazin-1-yl)propan-1-one
CID 122081287
(3S,4S)-4-methyl-1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120953330

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)propan-1-one;hydrochloride?
The IUPAC name of 1-(2,3-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)propan-1-one;hydrochloride (CID 120572423) is 1-(2,3-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(2,3-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)propan-1-one;hydrochloride?
The canonical SMILES for 1-(2,3-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)propan-1-one;hydrochloride is CC1NCCN(C(=O)CCc2cccc([N+](=O)[O-])c2)C1C.Cl.
What is the InChIKey of 1-(2,3-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)propan-1-one;hydrochloride?
The InChIKey is CFKCIAPUFHDVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3.ClH/c1-11-12(2)17(9-8-16-11)15(19)7-6-13-4-3-5-14(10-13)18(20)21;/h3-5,10-12,16H,6-9H2,1-2H3;1H.
What are the key properties of 1-(2,3-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)propan-1-one;hydrochloride?
1-(2,3-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)propan-1-one;hydrochloride has a molecular weight of 327.81 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 120572423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).