3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one

C18H29N3O3 — CID 120980490

IUPAC3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
SMILESCOc1cc(C)c(CN(C)CCC(=O)N2CCNCC2)cc1OC
InChIInChI=1S/C18H29N3O3/c1-14-11-16(23-3)17(24-4)12-15(14)13-20(2)8-5-18(22)21-9-6-19-7-10-21/h11-12,19H,5-10,13H2,1-4H3
InChIKeyMTSLCPZTZJSJMY-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.27
Rot. Bonds7

About 3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one

3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one (PubChem CID 120980490) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
PubChem CID120980490
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
SMILESCOc1cc(C)c(CN(C)CCC(=O)N2CCNCC2)cc1OC
InChIInChI=1S/C18H29N3O3/c1-14-11-16(23-3)17(24-4)12-15(14)13-20(2)8-5-18(22)21-9-6-19-7-10-21/h11-12,19H,5-10,13H2,1-4H3
InChIKeyMTSLCPZTZJSJMY-UHFFFAOYSA-N
XLogP1.27
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propan-1-ol
CID 115216939
3-[(2,4-difluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120980650
4-(4-methoxy-2,5-dimethylphenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 83927800
3-[(2-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 62543752
3-(4-chloro-2,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 82648208
[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methanol
CID 115229170
3-(2-chloro-4,5-dimethoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one
CID 83943607
N-[(2-methoxyphenyl)methyl]-2,4,6-trimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319214
3-[2-methoxyethyl(methyl)amino]-1-piperazin-1-ylpropan-1-one
CID 62542594
2-[(3,4-dimethylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61018544
3-(4-methoxy-3-methylphenyl)-1-piperazin-1-ylpropan-1-one
CID 82133342
2-[(4-fluoro-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 62134144

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one (CID 120980490) is 3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one is COc1cc(C)c(CN(C)CCC(=O)N2CCNCC2)cc1OC.
What is the InChIKey of 3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one?
The InChIKey is MTSLCPZTZJSJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-14-11-16(23-3)17(24-4)12-15(14)13-20(2)8-5-18(22)21-9-6-19-7-10-21/h11-12,19H,5-10,13H2,1-4H3.
What are the key properties of 3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one?
3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one has a molecular weight of 335.45 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 120980490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).