1-(3,4-dimethoxyphenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride

C16H24ClNO3 — CID 44663108

IUPAC1-(3,4-dimethoxyphenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
SMILESCOc1ccc(C(=O)CC[NH+]2CCCCC2)cc1OC.[Cl-]
InChIInChI=1S/C16H23NO3.ClH/c1-19-15-7-6-13(12-16(15)20-2)14(18)8-11-17-9-4-3-5-10-17;/h6-7,12H,3-5,8-11H2,1-2H3;1H
InChIKeyGPAABKFKFHUYGD-UHFFFAOYSA-N
MW313.83 g/mol
LogP-1.65
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride

1-(3,4-dimethoxyphenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride (PubChem CID 44663108) has the molecular formula C16H24ClNO3 and a molecular weight of 313.83 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
PubChem CID44663108
Molecular FormulaC16H24ClNO3
Molecular Weight313.83 g/mol
Exact Mass313.14
IUPAC Name1-(3,4-dimethoxyphenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
SMILESCOc1ccc(C(=O)CC[NH+]2CCCCC2)cc1OC.[Cl-]
InChIInChI=1S/C16H23NO3.ClH/c1-19-15-7-6-13(12-16(15)20-2)14(18)8-11-17-9-4-3-5-10-17;/h6-7,12H,3-5,8-11H2,1-2H3;1H
InChIKeyGPAABKFKFHUYGD-UHFFFAOYSA-N
XLogP-1.65
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 5-1.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)propan-1-one
CID 6947222
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
[2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride
CID 16740542
N-cycloheptyl-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 17457747
3-(diethylamino)-1-(3,4-dimethoxyphenyl)propan-1-one;hydrochloride
CID 2925638
3,4,5-trimethoxy-N'-(3-piperidin-1-ium-1-ylpropanoyl)benzohydrazide
CID 7448564
1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one
CID 15365888
1-(5-bromofuran-2-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione
CID 159254537
3,4-dimethoxy-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]benzamide
CID 9232532
4-(4-methoxy-3-methoxycarbonyloxyphenyl)-4-oxobutanoic acid
CID 168859769
2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)ethanone
CID 82102039
3-methoxy-4-(2-piperidin-1-ium-1-ylethoxy)benzaldehyde
CID 7446860

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride (CID 44663108) is 1-(3,4-dimethoxyphenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride is COc1ccc(C(=O)CC[NH+]2CCCCC2)cc1OC.[Cl-].
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride?
The InChIKey is GPAABKFKFHUYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3.ClH/c1-19-15-7-6-13(12-16(15)20-2)14(18)8-11-17-9-4-3-5-10-17;/h6-7,12H,3-5,8-11H2,1-2H3;1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride?
1-(3,4-dimethoxyphenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride has a molecular weight of 313.83 g/mol, XLogP of -1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride is sourced from PubChem (CID 44663108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).