1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one

C18H28N2O3 — CID 742523

IUPAC1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCOc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1OC
InChIInChI=1S/C18H28N2O3/c1-14(2)11-18(21)20-9-7-19(8-10-20)13-15-5-6-16(22-3)17(12-15)23-4/h5-6,12,14H,7-11,13H2,1-4H3
InChIKeyJQIMYISFGQJWOB-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.39
Rot. Bonds6

About 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 742523) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID742523
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCOc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1OC
InChIInChI=1S/C18H28N2O3/c1-14(2)11-18(21)20-9-7-19(8-10-20)13-15-5-6-16(22-3)17(12-15)23-4/h5-6,12,14H,7-11,13H2,1-4H3
InChIKeyJQIMYISFGQJWOB-UHFFFAOYSA-N
XLogP2.39
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203197
4-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)piperazine-1-carboxamide
CID 113109976
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 55372151
N-butan-2-yl-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 113104320
3-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203196
1-[(3,4-dimethoxyphenyl)methyl]-4-propan-2-ylpiperazine
CID 764481
(2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366613
(4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31332615
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 8721119
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135
tert-butyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 9474963
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
CID 52994591

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one (CID 742523) is 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one is COc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1OC.
What is the InChIKey of 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is JQIMYISFGQJWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-14(2)11-18(21)20-9-7-19(8-10-20)13-15-5-6-16(22-3)17(12-15)23-4/h5-6,12,14H,7-11,13H2,1-4H3.
What are the key properties of 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 320.43 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 742523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).