1-(4-pyridin-4-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one

C21H27N3O4 — CID 18456346

IUPAC1-(4-pyridin-4-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CCN(c3ccncc3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H27N3O4/c1-26-18-14-16(15-19(27-2)21(18)28-3)4-5-20(25)24-12-10-23(11-13-24)17-6-8-22-9-7-17/h6-9,14-15H,4-5,10-13H2,1-3H3
InChIKeyXLSAAMKNSIAZGN-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.39
Rot. Bonds7

About 1-(4-pyridin-4-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one

1-(4-pyridin-4-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one (PubChem CID 18456346) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-(4-pyridin-4-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-pyridin-4-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
PubChem CID18456346
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name1-(4-pyridin-4-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CCN(c3ccncc3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H27N3O4/c1-26-18-14-16(15-19(27-2)21(18)28-3)4-5-20(25)24-12-10-23(11-13-24)17-6-8-22-9-7-17/h6-9,14-15H,4-5,10-13H2,1-3H3
InChIKeyXLSAAMKNSIAZGN-UHFFFAOYSA-N
XLogP2.39
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-pyridin-4-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one with MolForge

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Related Compounds

1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 87029946
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 2683207
3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one
CID 113075310
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 8779416
1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119353900
3-amino-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 22945719
N-[(3,4-dimethoxyphenyl)methyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 38202199
2-chloro-1-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]ethanone
CID 4670659
5-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122119535
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 4806746
(3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120953288
3-(3-amino-4,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 82071054

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyridin-4-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The IUPAC name of 1-(4-pyridin-4-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one (CID 18456346) is 1-(4-pyridin-4-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(4-pyridin-4-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-(4-pyridin-4-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one is COc1cc(CCC(=O)N2CCN(c3ccncc3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-(4-pyridin-4-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The InChIKey is XLSAAMKNSIAZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-26-18-14-16(15-19(27-2)21(18)28-3)4-5-20(25)24-12-10-23(11-13-24)17-6-8-22-9-7-17/h6-9,14-15H,4-5,10-13H2,1-3H3.
What are the key properties of 1-(4-pyridin-4-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one?
1-(4-pyridin-4-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one has a molecular weight of 385.46 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyridin-4-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 18456346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).