2,4-bis(4-butoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one

C28H37NO3 — CID 102552192

IUPAC2,4-bis(4-butoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
SMILESCCCCOc1ccc(C2NC(c3ccc(OCCCC)cc3)C3CCCC2C3=O)cc1
InChIInChI=1S/C28H37NO3/c1-3-5-18-31-22-14-10-20(11-15-22)26-24-8-7-9-25(28(24)30)27(29-26)21-12-16-23(17-13-21)32-19-6-4-2/h10-17,24-27,29H,3-9,18-19H2,1-2H3
InChIKeyOEXYIPSQUUMSJA-UHFFFAOYSA-N
MW435.61 g/mol
LogP6.42
Rot. Bonds10

About 2,4-bis(4-butoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one

2,4-bis(4-butoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one (PubChem CID 102552192) has the molecular formula C28H37NO3 and a molecular weight of 435.61 g/mol. Its IUPAC name is 2,4-bis(4-butoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name2,4-bis(4-butoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
PubChem CID102552192
Molecular FormulaC28H37NO3
Molecular Weight435.61 g/mol
Exact Mass435.28
IUPAC Name2,4-bis(4-butoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
SMILESCCCCOc1ccc(C2NC(c3ccc(OCCCC)cc3)C3CCCC2C3=O)cc1
InChIInChI=1S/C28H37NO3/c1-3-5-18-31-22-14-10-20(11-15-22)26-24-8-7-9-25(28(24)30)27(29-26)21-12-16-23(17-13-21)32-19-6-4-2/h10-17,24-27,29H,3-9,18-19H2,1-2H3
InChIKeyOEXYIPSQUUMSJA-UHFFFAOYSA-N
XLogP6.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 56.42
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

(1S,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one
CID 23376315
[(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate
CID 15234651
(2R,4R,6S,8S)-2,4,6,8-tetrakis(4-ethoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 40629509
[(1S,2R)-2-(4-propoxyphenyl)cyclohexyl] hexanoate
CID 57244676
4-(4-octoxyphenyl)piperidine
CID 90176821
4-(4-heptoxyphenyl)cyclohexan-1-one
CID 71477093
2-(4-butoxyphenyl)piperidine
CID 3525424
1-decoxy-4-[4-[(1R,2S)-2-methoxycyclohexyl]phenyl]benzene
CID 56637066
1-[(1R,2S)-2-methoxycyclohexyl]-4-(4-nonoxyphenyl)benzene
CID 56632002
2-(4-butoxyphenyl)cyclopropan-1-amine
CID 59628060
1-cyclohexyl-4-heptoxybenzene
CID 56628106
2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one
CID 23041574

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-butoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 2,4-bis(4-butoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one (CID 102552192) is 2,4-bis(4-butoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 2,4-bis(4-butoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 2,4-bis(4-butoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one is CCCCOc1ccc(C2NC(c3ccc(OCCCC)cc3)C3CCCC2C3=O)cc1.
What is the InChIKey of 2,4-bis(4-butoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one?
The InChIKey is OEXYIPSQUUMSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO3/c1-3-5-18-31-22-14-10-20(11-15-22)26-24-8-7-9-25(28(24)30)27(29-26)21-12-16-23(17-13-21)32-19-6-4-2/h10-17,24-27,29H,3-9,18-19H2,1-2H3.
What are the key properties of 2,4-bis(4-butoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one?
2,4-bis(4-butoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one has a molecular weight of 435.61 g/mol, XLogP of 6.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-butoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 102552192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).