1-(2,3-dimethylpiperazin-1-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride

C18H27ClN2O3 — CID 120570765

IUPAC1-(2,3-dimethylpiperazin-1-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride
SMILESC=CCc1ccc(OCC(=O)N2CCNC(C)C2C)c(OC)c1.Cl
InChIInChI=1S/C18H26N2O3.ClH/c1-5-6-15-7-8-16(17(11-15)22-4)23-12-18(21)20-10-9-19-13(2)14(20)3;/h5,7-8,11,13-14,19H,1,6,9-10,12H2,2-4H3;1H
InChIKeyZXDHJIZVSZJUGT-UHFFFAOYSA-N
MW354.88 g/mol
LogP2.43
Rot. Bonds6

About 1-(2,3-dimethylpiperazin-1-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride

1-(2,3-dimethylpiperazin-1-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride (PubChem CID 120570765) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is 1-(2,3-dimethylpiperazin-1-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dimethylpiperazin-1-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride
PubChem CID120570765
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Name1-(2,3-dimethylpiperazin-1-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride
SMILESC=CCc1ccc(OCC(=O)N2CCNC(C)C2C)c(OC)c1.Cl
InChIInChI=1S/C18H26N2O3.ClH/c1-5-6-15-7-8-16(17(11-15)22-4)23-12-18(21)20-10-9-19-13(2)14(20)3;/h5,7-8,11,13-14,19H,1,6,9-10,12H2,2-4H3;1H
InChIKeyZXDHJIZVSZJUGT-UHFFFAOYSA-N
XLogP2.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone
CID 119631826
2-(2-methoxy-4-prop-2-enylphenoxy)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone
CID 120877878
1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone
CID 86954536
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride
CID 119645236
2-(2-methoxy-4-prop-2-enylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134041956
(3,4-dimethoxy-5-prop-2-enylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572626
2-(2-methoxy-4-prop-2-enylphenoxy)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone
CID 55557465
4-[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-1,3-dihydroquinoxalin-2-one
CID 26860602
1-(2,3-dimethylpiperazin-1-yl)-2-prop-2-enoxyethanone
CID 120571061
2-(2-methoxy-4-prop-2-enylphenoxy)acetohydrazide
CID 764178
N-cyclohexyl-2-(2-methoxy-4-prop-2-enylphenoxy)-N-methylacetamide
CID 112788449
1-(2,3-dimethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 120572759

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylpiperazin-1-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride?
The IUPAC name of 1-(2,3-dimethylpiperazin-1-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride (CID 120570765) is 1-(2,3-dimethylpiperazin-1-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-(2,3-dimethylpiperazin-1-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-(2,3-dimethylpiperazin-1-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride is C=CCc1ccc(OCC(=O)N2CCNC(C)C2C)c(OC)c1.Cl.
What is the InChIKey of 1-(2,3-dimethylpiperazin-1-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride?
The InChIKey is ZXDHJIZVSZJUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.ClH/c1-5-6-15-7-8-16(17(11-15)22-4)23-12-18(21)20-10-9-19-13(2)14(20)3;/h5,7-8,11,13-14,19H,1,6,9-10,12H2,2-4H3;1H.
What are the key properties of 1-(2,3-dimethylpiperazin-1-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride?
1-(2,3-dimethylpiperazin-1-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride has a molecular weight of 354.88 g/mol, XLogP of 2.43, 6 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)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride is sourced from PubChem (CID 120570765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).