2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone

C18H28N2O3 — CID 109002692

IUPAC2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCOc1ccc(CCNCC(=O)N2CCCC(C)C2)cc1OC
InChIInChI=1S/C18H28N2O3/c1-14-5-4-10-20(13-14)18(21)12-19-9-8-15-6-7-16(22-2)17(11-15)23-3/h6-7,11,14,19H,4-5,8-10,12-13H2,1-3H3
InChIKeyYHULBRJXPHFTIN-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.09
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone

2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 109002692) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID109002692
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCOc1ccc(CCNCC(=O)N2CCCC(C)C2)cc1OC
InChIInChI=1S/C18H28N2O3/c1-14-5-4-10-20(13-14)18(21)12-19-9-8-15-6-7-16(22-2)17(11-15)23-3/h6-7,11,14,19H,4-5,8-10,12-13H2,1-3H3
InChIKeyYHULBRJXPHFTIN-UHFFFAOYSA-N
XLogP2.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3226633
2-(3,4-dimethoxyphenyl)sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 92646215
[2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea
CID 95718580
2-[2-(cyclohexen-1-yl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone
CID 108993857
3-(3,4-diethoxyphenyl)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
CID 28633710
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145625
N-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperidine-1-carboxamide
CID 60570421
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111056848
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 109002750
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-methylpiperidin-1-yl)pyridine-2-carboxamide
CID 109215399
3-[2-(4-chlorophenyl)ethylamino]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 109028026
2-(2-methoxy-4-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 78765268

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone (CID 109002692) is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone is COc1ccc(CCNCC(=O)N2CCCC(C)C2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is YHULBRJXPHFTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-14-5-4-10-20(13-14)18(21)12-19-9-8-15-6-7-16(22-2)17(11-15)23-3/h6-7,11,14,19H,4-5,8-10,12-13H2,1-3H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone?
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 320.43 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 109002692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).