3-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one

C18H28N2O3 — CID 47027251

IUPAC3-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
SMILESCOc1ccc(CN(C)CCC(=O)N2CCCCC2)cc1OC
InChIInChI=1S/C18H28N2O3/c1-19(12-9-18(21)20-10-5-4-6-11-20)14-15-7-8-16(22-2)17(13-15)23-3/h7-8,13H,4-6,9-12,14H2,1-3H3
InChIKeyHLFAIRRPUZJOAG-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.54
Rot. Bonds7

About 3-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one

3-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one (PubChem CID 47027251) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
PubChem CID47027251
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
SMILESCOc1ccc(CN(C)CCC(=O)N2CCCCC2)cc1OC
InChIInChI=1S/C18H28N2O3/c1-19(12-9-18(21)20-10-5-4-6-11-20)14-15-7-8-16(22-2)17(13-15)23-3/h7-8,13H,4-6,9-12,14H2,1-3H3
InChIKeyHLFAIRRPUZJOAG-UHFFFAOYSA-N
XLogP2.54
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-dichlorophenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
CID 78860526
N-[(3,4-dimethoxyphenyl)methyl]-N-(3-morpholin-4-yl-3-oxopropyl)methanesulfonamide
CID 113140660
3-[(3-methoxy-4-piperidin-1-ylphenyl)methyl-methylamino]propanoic acid
CID 84754666
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110805950
4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 39366066
3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547876
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110806425
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108534070
2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethanol;hydrochloride
CID 2963067
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-morpholin-4-yl-3-oxopropyl)acetamide
CID 113121873
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]acetamide
CID 113121872
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one (CID 47027251) is 3-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one is COc1ccc(CN(C)CCC(=O)N2CCCCC2)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one?
The InChIKey is HLFAIRRPUZJOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-19(12-9-18(21)20-10-5-4-6-11-20)14-15-7-8-16(22-2)17(13-15)23-3/h7-8,13H,4-6,9-12,14H2,1-3H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one?
3-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one has a molecular weight of 320.43 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 47027251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).