1-dodecoxy-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol

C26H45FN2O2 — CID 13037800

IUPAC1-dodecoxy-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
SMILESCCCCCCCCCCCCOCC(O)CN1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H45FN2O2/c1-2-3-4-5-6-7-8-9-10-11-20-31-23-26(30)22-29-18-16-28(17-19-29)21-24-12-14-25(27)15-13-24/h12-15,26,30H,2-11,16-23H2,1H3
InChIKeyPRAFZTPDGYLCDM-UHFFFAOYSA-N
MW436.66 g/mol
LogP5.24
Rot. Bonds17

About 1-dodecoxy-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol

1-dodecoxy-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol (PubChem CID 13037800) has the molecular formula C26H45FN2O2 and a molecular weight of 436.66 g/mol. Its IUPAC name is 1-dodecoxy-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-dodecoxy-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
PubChem CID13037800
Molecular FormulaC26H45FN2O2
Molecular Weight436.66 g/mol
Exact Mass436.35
IUPAC Name1-dodecoxy-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
SMILESCCCCCCCCCCCCOCC(O)CN1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H45FN2O2/c1-2-3-4-5-6-7-8-9-10-11-20-31-23-26(30)22-29-18-16-28(17-19-29)21-24-12-14-25(27)15-13-24/h12-15,26,30H,2-11,16-23H2,1H3
InChIKeyPRAFZTPDGYLCDM-UHFFFAOYSA-N
XLogP5.24
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.66
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-hexadecoxypropan-2-ol
CID 13037791
1-butoxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 3667051
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-prop-2-ynoxypropan-2-ol
CID 3870393
1-octoxy-3-piperidin-1-ylpropan-2-ol
CID 566865
(2R)-1-[(2-fluorophenyl)methoxy]-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 92752913
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-undecoxypropan-2-ol
CID 110181867
1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 68662689
1-(4-chlorophenoxy)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3859453
1-butoxy-3-(4-propylpiperazin-1-yl)propan-2-ol
CID 107263711
1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 110181730
10-(2-hydroxy-3-octoxypropyl)-1,4,7,10-tetrazacyclododecane-2,6-dione
CID 102270866
1-[4-(4-fluorophenyl)piperazin-1-yl]decan-2-ol
CID 110181226

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxy-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-dodecoxy-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol (CID 13037800) is 1-dodecoxy-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-dodecoxy-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-dodecoxy-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol is CCCCCCCCCCCCOCC(O)CN1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-dodecoxy-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol?
The InChIKey is PRAFZTPDGYLCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45FN2O2/c1-2-3-4-5-6-7-8-9-10-11-20-31-23-26(30)22-29-18-16-28(17-19-29)21-24-12-14-25(27)15-13-24/h12-15,26,30H,2-11,16-23H2,1H3.
What are the key properties of 1-dodecoxy-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol?
1-dodecoxy-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol has a molecular weight of 436.66 g/mol, XLogP of 5.24, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxy-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 13037800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).