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

C17H25ClN2O2 — CID 119596081

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
SMILESC=CCOc1ccc(C(=O)N2CCCC(C(C)N)C2)cc1.Cl
InChIInChI=1S/C17H24N2O2.ClH/c1-3-11-21-16-8-6-14(7-9-16)17(20)19-10-4-5-15(12-19)13(2)18;/h3,6-9,13,15H,1,4-5,10-12,18H2,2H3;1H
InChIKeyKWVRBXPZDAWJLR-UHFFFAOYSA-N
MW324.85 g/mol
LogP2.87
Rot. Bonds5

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

[3-(1-aminoethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride (PubChem CID 119596081) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
PubChem CID119596081
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
SMILESC=CCOc1ccc(C(=O)N2CCCC(C(C)N)C2)cc1.Cl
InChIInChI=1S/C17H24N2O2.ClH/c1-3-11-21-16-8-6-14(7-9-16)17(20)19-10-4-5-15(12-19)13(2)18;/h3,6-9,13,15H,1,4-5,10-12,18H2,2H3;1H
InChIKeyKWVRBXPZDAWJLR-UHFFFAOYSA-N
XLogP2.87
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 52.87
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

[3-(1-aminoethyl)piperidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119593799
[3-(1-aminoethyl)piperidin-1-yl]-[4-(cyclohexylmethoxy)phenyl]methanone
CID 119596221
[3-(1-aminoethyl)piperidin-1-yl]-(4-iodophenyl)methanone;hydrochloride
CID 119592641
[3-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119398196
[3-(1-aminoethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 119595101
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethylbenzamide
CID 119595760
[3-(1-aminoethyl)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 119592720
[3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone;hydrochloride
CID 119594927
[3-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride
CID 119594830
[3-(1-aminoethyl)piperidin-1-yl]-[4-(difluoromethylsulfonyl)phenyl]methanone
CID 119594454
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[4-(3-fluorophenoxy)phenyl]methanone
CID 125147181
N-[[4-[(3R)-3-[(1S)-1-aminoethyl]piperidine-1-carbonyl]phenyl]methyl]acetamide
CID 124691388

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride (CID 119596081) is [3-(1-aminoethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride is C=CCOc1ccc(C(=O)N2CCCC(C(C)N)C2)cc1.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride?
The InChIKey is KWVRBXPZDAWJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2.ClH/c1-3-11-21-16-8-6-14(7-9-16)17(20)19-10-4-5-15(12-19)13(2)18;/h3,6-9,13,15H,1,4-5,10-12,18H2,2H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride has a molecular weight of 324.85 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 119596081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).