3-methyl-1-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]butan-1-one

C19H28N2O5 — CID 110800904

IUPAC3-methyl-1-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]butan-1-one
SMILESCOc1cc(OC)c(C(=O)N2CCN(C(=O)CC(C)C)CC2)c(OC)c1
InChIInChI=1S/C19H28N2O5/c1-13(2)10-17(22)20-6-8-21(9-7-20)19(23)18-15(25-4)11-14(24-3)12-16(18)26-5/h11-13H,6-10H2,1-5H3
InChIKeyBWLNSQCHTCGNSR-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.04
Rot. Bonds6

About 3-methyl-1-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]butan-1-one

3-methyl-1-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 110800904) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 3-methyl-1-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]butan-1-one
PubChem CID110800904
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name3-methyl-1-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]butan-1-one
SMILESCOc1cc(OC)c(C(=O)N2CCN(C(=O)CC(C)C)CC2)c(OC)c1
InChIInChI=1S/C19H28N2O5/c1-13(2)10-17(22)20-6-8-21(9-7-20)19(23)18-15(25-4)11-14(24-3)12-16(18)26-5/h11-13H,6-10H2,1-5H3
InChIKeyBWLNSQCHTCGNSR-UHFFFAOYSA-N
XLogP2.04
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2,4,6-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805814
1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110806864
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 78768997
3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203197
1H-pyrrol-3-yl-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 110815460
1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110806881
1-[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 838646
1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 113080545
1-[4-[2-(2-methoxy-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110800955
1-[4-[2-(2-methoxy-4-propan-2-ylphenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110800977
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]butan-1-one (CID 110800904) is 3-methyl-1-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]butan-1-one is COc1cc(OC)c(C(=O)N2CCN(C(=O)CC(C)C)CC2)c(OC)c1.
What is the InChIKey of 3-methyl-1-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]butan-1-one?
The InChIKey is BWLNSQCHTCGNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-13(2)10-17(22)20-6-8-21(9-7-20)19(23)18-15(25-4)11-14(24-3)12-16(18)26-5/h11-13H,6-10H2,1-5H3.
What are the key properties of 3-methyl-1-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]butan-1-one?
3-methyl-1-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 364.44 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(2,4,6-trimethoxybenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 110800904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).