1-[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one

C18H26N2O4 — CID 838646

IUPAC1-[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCOc1cc2c(cc1CN1CCN(C(=O)CC(C)C)CC1)OCO2
InChIInChI=1S/C18H26N2O4/c1-13(2)8-18(21)20-6-4-19(5-7-20)11-14-9-16-17(24-12-23-16)10-15(14)22-3/h9-10,13H,4-8,11-12H2,1-3H3
InChIKeyGQYJWFOLWUUDGS-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.11
Rot. Bonds5

About 1-[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 838646) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID838646
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name1-[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCOc1cc2c(cc1CN1CCN(C(=O)CC(C)C)CC1)OCO2
InChIInChI=1S/C18H26N2O4/c1-13(2)8-18(21)20-6-4-19(5-7-20)11-14-9-16-17(24-12-23-16)10-15(14)22-3/h9-10,13H,4-8,11-12H2,1-3H3
InChIKeyGQYJWFOLWUUDGS-UHFFFAOYSA-N
XLogP2.11
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203197
3-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203196
2-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylethanone
CID 170759940
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 742523
3-methyl-1-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110800904
1-[4-[2-(2-methoxy-4-propan-2-ylphenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110800977
3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119843729
1-[4-[2-(2-methoxy-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110800955
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110817736
(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one
CID 92709157
[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 112840706
1-[4-[[3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 24664300

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one (CID 838646) is 1-[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one is COc1cc2c(cc1CN1CCN(C(=O)CC(C)C)CC1)OCO2.
What is the InChIKey of 1-[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is GQYJWFOLWUUDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-13(2)8-18(21)20-6-4-19(5-7-20)11-14-9-16-17(24-12-23-16)10-15(14)22-3/h9-10,13H,4-8,11-12H2,1-3H3.
What are the key properties of 1-[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 334.42 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 838646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).