1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone

C27H36FN3O2 — CID 45201213

IUPAC1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone
SMILESCCC1CCCCN1C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1
InChIInChI=1S/C27H36FN3O2/c1-3-25-6-4-5-13-31(25)27(32)20-33-26-12-9-22(21-7-10-24(28)11-8-21)18-23(26)19-30-16-14-29(2)15-17-30/h7-12,18,25H,3-6,13-17,19-20H2,1-2H3
InChIKeyUPXCCRSJGUVCCH-UHFFFAOYSA-N
MW453.60 g/mol
LogP4.41
Rot. Bonds7

About 1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone

1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone (PubChem CID 45201213) has the molecular formula C27H36FN3O2 and a molecular weight of 453.60 g/mol. Its IUPAC name is 1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone.

Molecular Properties

Compound Name1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone
PubChem CID45201213
Molecular FormulaC27H36FN3O2
Molecular Weight453.60 g/mol
Exact Mass453.28
IUPAC Name1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone
SMILESCCC1CCCCN1C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1
InChIInChI=1S/C27H36FN3O2/c1-3-25-6-4-5-13-31(25)27(32)20-33-26-12-9-22(21-7-10-24(28)11-8-21)18-23(26)19-30-16-14-29(2)15-17-30/h7-12,18,25H,3-6,13-17,19-20H2,1-2H3
InChIKeyUPXCCRSJGUVCCH-UHFFFAOYSA-N
XLogP4.41
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.60
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone with MolForge

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Related Compounds

2-[2-(aminomethyl)phenoxy]-1-(2-ethylpiperidin-1-yl)ethanone
CID 43266232
2-[4-(4-fluorophenyl)-2-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 118754564
2-(2,4-dimethylphenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 112977889
1-(2-ethylpiperidin-1-yl)-2-(2-methylphenoxy)ethanone
CID 112977253
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 55648630
2-(2,4-dibromophenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 42885187
2-(4-chloro-2-methylphenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 4051969
2-[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69104589
2-(2,3-dichlorophenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 17249017
N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide;formic acid
CID 170425534
2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 129490857
2-(2-chloro-5-methylphenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 112978935

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone?
The IUPAC name of 1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone (CID 45201213) is 1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone.
What is the SMILES notation for 1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone?
The canonical SMILES for 1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone is CCC1CCCCN1C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1.
What is the InChIKey of 1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone?
The InChIKey is UPXCCRSJGUVCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O2/c1-3-25-6-4-5-13-31(25)27(32)20-33-26-12-9-22(21-7-10-24(28)11-8-21)18-23(26)19-30-16-14-29(2)15-17-30/h7-12,18,25H,3-6,13-17,19-20H2,1-2H3.
What are the key properties of 1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone?
1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone has a molecular weight of 453.60 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]ethanone is sourced from PubChem (CID 45201213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).