1-[4-[3-(4-butylphenyl)-2,4,8-trioxaspiro[5.5]undecan-9-yl]phenyl]-4-methylpiperazine

C29H40N2O3 — CID 175611571

IUPAC1-[4-[3-(4-butylphenyl)-2,4,8-trioxaspiro[5.5]undecan-9-yl]phenyl]-4-methylpiperazine
SMILESCCCCc1ccc(C2OCC3(CCC(c4ccc(N5CCN(C)CC5)cc4)OC3)CO2)cc1
InChIInChI=1S/C29H40N2O3/c1-3-4-5-23-6-8-25(9-7-23)28-33-21-29(22-34-28)15-14-27(32-20-29)24-10-12-26(13-11-24)31-18-16-30(2)17-19-31/h6-13,27-28H,3-5,14-22H2,1-2H3
InChIKeyQUTLUMPMCWTXBY-UHFFFAOYSA-N
MW464.65 g/mol
LogP5.36
Rot. Bonds6

About 1-[4-[3-(4-butylphenyl)-2,4,8-trioxaspiro[5.5]undecan-9-yl]phenyl]-4-methylpiperazine

1-[4-[3-(4-butylphenyl)-2,4,8-trioxaspiro[5.5]undecan-9-yl]phenyl]-4-methylpiperazine (PubChem CID 175611571) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is 1-[4-[3-(4-butylphenyl)-2,4,8-trioxaspiro[5.5]undecan-9-yl]phenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-[3-(4-butylphenyl)-2,4,8-trioxaspiro[5.5]undecan-9-yl]phenyl]-4-methylpiperazine
PubChem CID175611571
Molecular FormulaC29H40N2O3
Molecular Weight464.65 g/mol
Exact Mass464.30
IUPAC Name1-[4-[3-(4-butylphenyl)-2,4,8-trioxaspiro[5.5]undecan-9-yl]phenyl]-4-methylpiperazine
SMILESCCCCc1ccc(C2OCC3(CCC(c4ccc(N5CCN(C)CC5)cc4)OC3)CO2)cc1
InChIInChI=1S/C29H40N2O3/c1-3-4-5-23-6-8-25(9-7-23)28-33-21-29(22-34-28)15-14-27(32-20-29)24-10-12-26(13-11-24)31-18-16-30(2)17-19-31/h6-13,27-28H,3-5,14-22H2,1-2H3
InChIKeyQUTLUMPMCWTXBY-UHFFFAOYSA-N
XLogP5.36
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-butylphenyl)-2,4,8-trioxaspiro[5.5]undecan-9-yl]phenyl]-4-methylpiperazine?
The IUPAC name of 1-[4-[3-(4-butylphenyl)-2,4,8-trioxaspiro[5.5]undecan-9-yl]phenyl]-4-methylpiperazine (CID 175611571) is 1-[4-[3-(4-butylphenyl)-2,4,8-trioxaspiro[5.5]undecan-9-yl]phenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[4-[3-(4-butylphenyl)-2,4,8-trioxaspiro[5.5]undecan-9-yl]phenyl]-4-methylpiperazine?
The canonical SMILES for 1-[4-[3-(4-butylphenyl)-2,4,8-trioxaspiro[5.5]undecan-9-yl]phenyl]-4-methylpiperazine is CCCCc1ccc(C2OCC3(CCC(c4ccc(N5CCN(C)CC5)cc4)OC3)CO2)cc1.
What is the InChIKey of 1-[4-[3-(4-butylphenyl)-2,4,8-trioxaspiro[5.5]undecan-9-yl]phenyl]-4-methylpiperazine?
The InChIKey is QUTLUMPMCWTXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-3-4-5-23-6-8-25(9-7-23)28-33-21-29(22-34-28)15-14-27(32-20-29)24-10-12-26(13-11-24)31-18-16-30(2)17-19-31/h6-13,27-28H,3-5,14-22H2,1-2H3.
What are the key properties of 1-[4-[3-(4-butylphenyl)-2,4,8-trioxaspiro[5.5]undecan-9-yl]phenyl]-4-methylpiperazine?
1-[4-[3-(4-butylphenyl)-2,4,8-trioxaspiro[5.5]undecan-9-yl]phenyl]-4-methylpiperazine has a molecular weight of 464.65 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-butylphenyl)-2,4,8-trioxaspiro[5.5]undecan-9-yl]phenyl]-4-methylpiperazine is sourced from PubChem (CID 175611571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).