1-[4-[2-(4-butoxy-3-methylphenyl)propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol;ethane

C31H52N2O3 — CID 145119518

IUPAC1-[4-[2-(4-butoxy-3-methylphenyl)propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol;ethane
SMILESCC.CC.CCCCOc1ccc(C(C)(C)c2ccc(OCC(O)CN3CCNCC3)cc2)cc1C
InChIInChI=1S/C27H40N2O3.2C2H6/c1-5-6-17-31-26-12-9-23(18-21(26)2)27(3,4)22-7-10-25(11-8-22)32-20-24(30)19-29-15-13-28-14-16-29;2*1-2/h7-12,18,24,28,30H,5-6,13-17,19-20H2,1-4H3;2*1-2H3
InChIKeyDUXIBNSFCGLIQV-UHFFFAOYSA-N
MW500.77 g/mol
LogP6.20
Rot. Bonds11

About 1-[4-[2-(4-butoxy-3-methylphenyl)propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol;ethane

1-[4-[2-(4-butoxy-3-methylphenyl)propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol;ethane (PubChem CID 145119518) has the molecular formula C31H52N2O3 and a molecular weight of 500.77 g/mol. Its IUPAC name is 1-[4-[2-(4-butoxy-3-methylphenyl)propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol;ethane.

Molecular Properties

Compound Name1-[4-[2-(4-butoxy-3-methylphenyl)propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol;ethane
PubChem CID145119518
Molecular FormulaC31H52N2O3
Molecular Weight500.77 g/mol
Exact Mass500.40
IUPAC Name1-[4-[2-(4-butoxy-3-methylphenyl)propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol;ethane
SMILESCC.CC.CCCCOc1ccc(C(C)(C)c2ccc(OCC(O)CN3CCNCC3)cc2)cc1C
InChIInChI=1S/C27H40N2O3.2C2H6/c1-5-6-17-31-26-12-9-23(18-21(26)2)27(3,4)22-7-10-25(11-8-22)32-20-24(30)19-29-15-13-28-14-16-29;2*1-2/h7-12,18,24,28,30H,5-6,13-17,19-20H2,1-4H3;2*1-2H3
InChIKeyDUXIBNSFCGLIQV-UHFFFAOYSA-N
XLogP6.20
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.77
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[3-chloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol
CID 145119747
1-piperazin-1-yl-3-(4-propoxyphenoxy)propan-2-ol
CID 65449830
(2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol
CID 161200221
(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol
CID 158616511
(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]-3-iodophenyl]propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol
CID 158616508
(2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 121399577
(2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-ol
CID 118052763
1-(aziridin-1-yl)-3-[4-[2-[4-(2,3,3,3-tetrafluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 72720826
1-(3-methylphenoxy)-3-piperazin-1-ylpropan-2-ol
CID 3095128
(2R)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 135376012
(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 118052693
(2R)-1-(4-tert-butyl-2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 2086476

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-butoxy-3-methylphenyl)propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol;ethane?
The IUPAC name of 1-[4-[2-(4-butoxy-3-methylphenyl)propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol;ethane (CID 145119518) is 1-[4-[2-(4-butoxy-3-methylphenyl)propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol;ethane.
What is the SMILES notation for 1-[4-[2-(4-butoxy-3-methylphenyl)propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol;ethane?
The canonical SMILES for 1-[4-[2-(4-butoxy-3-methylphenyl)propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol;ethane is CC.CC.CCCCOc1ccc(C(C)(C)c2ccc(OCC(O)CN3CCNCC3)cc2)cc1C.
What is the InChIKey of 1-[4-[2-(4-butoxy-3-methylphenyl)propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol;ethane?
The InChIKey is DUXIBNSFCGLIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O3.2C2H6/c1-5-6-17-31-26-12-9-23(18-21(26)2)27(3,4)22-7-10-25(11-8-22)32-20-24(30)19-29-15-13-28-14-16-29;2*1-2/h7-12,18,24,28,30H,5-6,13-17,19-20H2,1-4H3;2*1-2H3.
What are the key properties of 1-[4-[2-(4-butoxy-3-methylphenyl)propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol;ethane?
1-[4-[2-(4-butoxy-3-methylphenyl)propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol;ethane has a molecular weight of 500.77 g/mol, XLogP of 6.20, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-butoxy-3-methylphenyl)propan-2-yl]phenoxy]-3-piperazin-1-ylpropan-2-ol;ethane is sourced from PubChem (CID 145119518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).