1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(2-methylmorpholin-4-yl)ethanone

C21H33N3O4 — CID 24580217

IUPAC1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(2-methylmorpholin-4-yl)ethanone
SMILESCOc1cc(C)c(CN2CCN(C(=O)CN3CCOC(C)C3)CC2)cc1OC
InChIInChI=1S/C21H33N3O4/c1-16-11-19(26-3)20(27-4)12-18(16)14-22-5-7-24(8-6-22)21(25)15-23-9-10-28-17(2)13-23/h11-12,17H,5-10,13-15H2,1-4H3
InChIKeyFYXBPVWRJWTVLB-UHFFFAOYSA-N
MW391.51 g/mol
LogP1.38
Rot. Bonds6

About 1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(2-methylmorpholin-4-yl)ethanone

1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(2-methylmorpholin-4-yl)ethanone (PubChem CID 24580217) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(2-methylmorpholin-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(2-methylmorpholin-4-yl)ethanone
PubChem CID24580217
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Name1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(2-methylmorpholin-4-yl)ethanone
SMILESCOc1cc(C)c(CN2CCN(C(=O)CN3CCOC(C)C3)CC2)cc1OC
InChIInChI=1S/C21H33N3O4/c1-16-11-19(26-3)20(27-4)12-18(16)14-22-5-7-24(8-6-22)21(25)15-23-9-10-28-17(2)13-23/h11-12,17H,5-10,13-15H2,1-4H3
InChIKeyFYXBPVWRJWTVLB-UHFFFAOYSA-N
XLogP1.38
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 4962199
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 8829362
1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 43030406
3-[2-[4-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 138806611
1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 9318967
[2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 17471435
2-(4,5-dimethoxy-2-methylphenyl)-1-morpholin-4-ylethanone
CID 110770037
3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203197
(3aR,6aS)-2-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
CID 166273181
2-(2-methylmorpholin-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 17442487
(2S)-4-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 99930629
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(2S)-2-methylmorpholin-4-yl]ethanone
CID 100842235

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(2-methylmorpholin-4-yl)ethanone?
The IUPAC name of 1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(2-methylmorpholin-4-yl)ethanone (CID 24580217) is 1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(2-methylmorpholin-4-yl)ethanone.
What is the SMILES notation for 1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(2-methylmorpholin-4-yl)ethanone?
The canonical SMILES for 1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(2-methylmorpholin-4-yl)ethanone is COc1cc(C)c(CN2CCN(C(=O)CN3CCOC(C)C3)CC2)cc1OC.
What is the InChIKey of 1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(2-methylmorpholin-4-yl)ethanone?
The InChIKey is FYXBPVWRJWTVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-16-11-19(26-3)20(27-4)12-18(16)14-22-5-7-24(8-6-22)21(25)15-23-9-10-28-17(2)13-23/h11-12,17H,5-10,13-15H2,1-4H3.
What are the key properties of 1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(2-methylmorpholin-4-yl)ethanone?
1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(2-methylmorpholin-4-yl)ethanone has a molecular weight of 391.51 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(2-methylmorpholin-4-yl)ethanone is sourced from PubChem (CID 24580217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).