3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one

C19H30N2O4 — CID 1203197

IUPAC3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
SMILESCOc1cc(OC)c(OC)cc1CN1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C19H30N2O4/c1-14(2)10-19(22)21-8-6-20(7-9-21)13-15-11-17(24-4)18(25-5)12-16(15)23-3/h11-12,14H,6-10,13H2,1-5H3
InChIKeyGXHLDVYKAHPANX-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.40
Rot. Bonds7

About 3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one

3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one (PubChem CID 1203197) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
PubChem CID1203197
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
SMILESCOc1cc(OC)c(OC)cc1CN1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C19H30N2O4/c1-14(2)10-19(22)21-8-6-20(7-9-21)13-15-11-17(24-4)18(25-5)12-16(15)23-3/h11-12,14H,6-10,13H2,1-5H3
InChIKeyGXHLDVYKAHPANX-UHFFFAOYSA-N
XLogP2.40
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one with MolForge

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Related Compounds

1-[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 838646
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 742523
3-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203196
2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 4962199
pyridin-4-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1072126
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-butan-2-yl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 3150606
3-methyl-1-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110800904
1-[4-[2-(2-methoxy-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110800955
1-ethylsulfonyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 2902257
4-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride
CID 120594750

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one (CID 1203197) is 3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one is COc1cc(OC)c(OC)cc1CN1CCN(C(=O)CC(C)C)CC1.
What is the InChIKey of 3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one?
The InChIKey is GXHLDVYKAHPANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-14(2)10-19(22)21-8-6-20(7-9-21)13-15-11-17(24-4)18(25-5)12-16(15)23-3/h11-12,14H,6-10,13H2,1-5H3.
What are the key properties of 3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one?
3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one has a molecular weight of 350.46 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 1203197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).