1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine

C22H31F2N3O — CID 154575633

IUPAC1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine
SMILESCC(c1ccc(F)cc1F)N1CCC(OCC#CCN2CCN(C)CC2)CC1
InChIInChI=1S/C22H31F2N3O/c1-18(21-6-5-19(23)17-22(21)24)27-10-7-20(8-11-27)28-16-4-3-9-26-14-12-25(2)13-15-26/h5-6,17-18,20H,7-16H2,1-2H3
InChIKeyJCIGRLYOOATCHY-UHFFFAOYSA-N
MW391.51 g/mol
LogP2.76
Rot. Bonds5

About 1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine

1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine (PubChem CID 154575633) has the molecular formula C22H31F2N3O and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine
PubChem CID154575633
Molecular FormulaC22H31F2N3O
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine
SMILESCC(c1ccc(F)cc1F)N1CCC(OCC#CCN2CCN(C)CC2)CC1
InChIInChI=1S/C22H31F2N3O/c1-18(21-6-5-19(23)17-22(21)24)27-10-7-20(8-11-27)28-16-4-3-9-26-14-12-25(2)13-15-26/h5-6,17-18,20H,7-16H2,1-2H3
InChIKeyJCIGRLYOOATCHY-UHFFFAOYSA-N
XLogP2.76
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2,6-Difluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-diethyl-amine
CID 44404575
[2-(2,4-Difluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-diethyl-amine
CID 44404576
4-(2-{4-[Bis(4-fluoro-phenyl)-methyl]piperazine-1-yl}-ethyl)-morpholine
CID 44414004
3-(2,4-difluorophenyl)-N,N-dimethyl-3-morpholin-4-ylpropan-1-amine
CID 54765508
N-benzyl-3-(2,4-difluorophenyl)-N-methyl-3-morpholin-4-ylpropan-1-amine
CID 54765509
9-Benzyl-2,4-dimethyl-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride
CID 44444686
1-(2-fluorobenzyl)-N-(tetrahydro-2H-pyran-4-yl)-3-piperidinamine
CID 45240052
8-[(4-Fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane
CID 118747191
7-[(3,4-Difluorophenyl)methyl]-1-(morpholin-4-YL)-7-azaspiro[3.5]nonane
CID 124075307
1-Benzyl-4-(2,2,2-trifluoro-1-methoxyethyl)piperazine
CID 10957151
1-(3-Methoxypropyl)-4-{1-phenyl-2-[4-(piperidin-1-yl)piperidin-1-yl]ethyl}piperazine
CID 51000894
4-[2-[4-(2-Methoxyethyl)piperazin-1-yl]-2-phenylethyl]morpholine
CID 51000970

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine?
The IUPAC name of 1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine (CID 154575633) is 1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine.
What is the SMILES notation for 1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine?
The canonical SMILES for 1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine is CC(c1ccc(F)cc1F)N1CCC(OCC#CCN2CCN(C)CC2)CC1.
What is the InChIKey of 1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine?
The InChIKey is JCIGRLYOOATCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N3O/c1-18(21-6-5-19(23)17-22(21)24)27-10-7-20(8-11-27)28-16-4-3-9-26-14-12-25(2)13-15-26/h5-6,17-18,20H,7-16H2,1-2H3.
What are the key properties of 1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine?
1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine has a molecular weight of 391.51 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]oxybut-2-ynyl]-4-methylpiperazine is sourced from PubChem (CID 154575633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).