1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride

C20H31ClN2O3 — CID 119645236

IUPAC1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride
SMILESC=CCc1ccc(OCC(=O)N2CCC(CNCC)CC2)c(OC)c1.Cl
InChIInChI=1S/C20H30N2O3.ClH/c1-4-6-16-7-8-18(19(13-16)24-3)25-15-20(23)22-11-9-17(10-12-22)14-21-5-2;/h4,7-8,13,17,21H,1,5-6,9-12,14-15H2,2-3H3;1H
InChIKeyDABJWGXRPVUIQV-UHFFFAOYSA-N
MW382.93 g/mol
LogP3.07
Rot. Bonds9

About 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride

1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride (PubChem CID 119645236) has the molecular formula C20H31ClN2O3 and a molecular weight of 382.93 g/mol. Its IUPAC name is 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride
PubChem CID119645236
Molecular FormulaC20H31ClN2O3
Molecular Weight382.93 g/mol
Exact Mass382.20
IUPAC Name1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride
SMILESC=CCc1ccc(OCC(=O)N2CCC(CNCC)CC2)c(OC)c1.Cl
InChIInChI=1S/C20H30N2O3.ClH/c1-4-6-16-7-8-18(19(13-16)24-3)25-15-20(23)22-11-9-17(10-12-22)14-21-5-2;/h4,7-8,13,17,21H,1,5-6,9-12,14-15H2,2-3H3;1H
InChIKeyDABJWGXRPVUIQV-UHFFFAOYSA-N
XLogP3.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.93
LogP ≤ 53.07
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

2-(2-methoxy-4-prop-2-enylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134041956
2-[4-[4-(ethylaminomethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 119644854
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone
CID 119631826
(3,4-dimethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646390
2-(2,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 119644105
1-(2,3-dimethylpiperazin-1-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride
CID 120570765
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
CID 119647507
N-cyclohexyl-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 18083381
(2-methoxy-4-prop-2-enylphenyl) 3-(1-carbamimidoylpiperidin-4-yl)propanoate;hydrochloride
CID 13289619
2-(2-chloro-4-phenylphenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 119645425
2-(2-methoxy-4-prop-2-enylphenoxy)acetohydrazide
CID 764178
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone
CID 60552901

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride?
The IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride (CID 119645236) is 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride is C=CCc1ccc(OCC(=O)N2CCC(CNCC)CC2)c(OC)c1.Cl.
What is the InChIKey of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride?
The InChIKey is DABJWGXRPVUIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3.ClH/c1-4-6-16-7-8-18(19(13-16)24-3)25-15-20(23)22-11-9-17(10-12-22)14-21-5-2;/h4,7-8,13,17,21H,1,5-6,9-12,14-15H2,2-3H3;1H.
What are the key properties of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride?
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride has a molecular weight of 382.93 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methoxy-4-prop-2-enylphenoxy)ethanone;hydrochloride is sourced from PubChem (CID 119645236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).