[3-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride

C17H25ClN2O2 — CID 119398196

IUPAC[3-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
SMILESC=CCOc1ccc(C(=O)N2CCCC(CNC)C2)cc1.Cl
InChIInChI=1S/C17H24N2O2.ClH/c1-3-11-21-16-8-6-15(7-9-16)17(20)19-10-4-5-14(13-19)12-18-2;/h3,6-9,14,18H,1,4-5,10-13H2,2H3;1H
InChIKeyMSJKFUOEQVQIOL-UHFFFAOYSA-N
MW324.85 g/mol
LogP2.74
Rot. Bonds6

About [3-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride

[3-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride (PubChem CID 119398196) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is [3-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
PubChem CID119398196
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name[3-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
SMILESC=CCOc1ccc(C(=O)N2CCCC(CNC)C2)cc1.Cl
InChIInChI=1S/C17H24N2O2.ClH/c1-3-11-21-16-8-6-15(7-9-16)17(20)19-10-4-5-14(13-19)12-18-2;/h3,6-9,14,18H,1,4-5,10-13H2,2H3;1H
InChIKeyMSJKFUOEQVQIOL-UHFFFAOYSA-N
XLogP2.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119546206
[4-(2-methoxyethoxy)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119396826
(4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61205449
(4-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397460
(4-ethoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 55168284
4-[3-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119398750
[3-(1-aminoethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119596081
1-[4-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]propan-1-one
CID 119397428
[3-(methylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 61204344
4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]benzamide;hydrochloride
CID 119396958
(3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 107728705
[3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutoxy)phenyl]methanone
CID 119540673

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride?
The IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride (CID 119398196) is [3-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride?
The canonical SMILES for [3-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride is C=CCOc1ccc(C(=O)N2CCCC(CNC)C2)cc1.Cl.
What is the InChIKey of [3-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride?
The InChIKey is MSJKFUOEQVQIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2.ClH/c1-3-11-21-16-8-6-15(7-9-16)17(20)19-10-4-5-14(13-19)12-18-2;/h3,6-9,14,18H,1,4-5,10-13H2,2H3;1H.
What are the key properties of [3-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride?
[3-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride has a molecular weight of 324.85 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 119398196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).