3-(3,5-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride

C18H29ClN2O2 — CID 119545622

IUPAC3-(3,5-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)CCOc2cc(C)cc(C)c2)CC1.Cl
InChIInChI=1S/C18H28N2O2.ClH/c1-14-10-15(2)12-17(11-14)22-9-6-18(21)20-7-4-16(5-8-20)13-19-3;/h10-12,16,19H,4-9,13H2,1-3H3;1H
InChIKeySQWUHPOXVTZAJO-UHFFFAOYSA-N
MW340.90 g/mol
LogP2.95
Rot. Bonds6

About 3-(3,5-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride

3-(3,5-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride (PubChem CID 119545622) has the molecular formula C18H29ClN2O2 and a molecular weight of 340.90 g/mol. Its IUPAC name is 3-(3,5-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(3,5-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
PubChem CID119545622
Molecular FormulaC18H29ClN2O2
Molecular Weight340.90 g/mol
Exact Mass340.19
IUPAC Name3-(3,5-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)CCOc2cc(C)cc(C)c2)CC1.Cl
InChIInChI=1S/C18H28N2O2.ClH/c1-14-10-15(2)12-17(11-14)22-9-6-18(21)20-7-4-16(5-8-20)13-19-3;/h10-12,16,19H,4-9,13H2,1-3H3;1H
InChIKeySQWUHPOXVTZAJO-UHFFFAOYSA-N
XLogP2.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,5-dimethylphenoxy)propan-1-one;hydrochloride
CID 120815097
3-(3-bromophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539674
3-(2-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119542780
4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119544947
3-(2-methoxy-4-methylphenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119538683
1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione;hydrochloride
CID 119544943
1-[4-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 80678009
3-(2-methoxy-4-methylphenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119538684
3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 125146147
4-(3,4-dimethylphenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 124613384
1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 119544944
1-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119544950

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-(3,5-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride (CID 119545622) is 3-(3,5-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-(3,5-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-(3,5-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride is CNCC1CCN(C(=O)CCOc2cc(C)cc(C)c2)CC1.Cl.
What is the InChIKey of 3-(3,5-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is SQWUHPOXVTZAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2.ClH/c1-14-10-15(2)12-17(11-14)22-9-6-18(21)20-7-4-16(5-8-20)13-19-3;/h10-12,16,19H,4-9,13H2,1-3H3;1H.
What are the key properties of 3-(3,5-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride?
3-(3,5-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 340.90 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119545622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).