4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one

C31H43N3O2 — CID 19968357

IUPAC4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one
SMILESCOc1ccccc1N1CCN(CCC(C(=O)N2CC3(C)CC2CC(C)(C)C3)c2ccccc2)CC1
InChIInChI=1S/C31H43N3O2/c1-30(2)20-25-21-31(3,22-30)23-34(25)29(35)26(24-10-6-5-7-11-24)14-15-32-16-18-33(19-17-32)27-12-8-9-13-28(27)36-4/h5-13,25-26H,14-23H2,1-4H3
InChIKeyTXFWABQAXDAVMH-UHFFFAOYSA-N
MW489.70 g/mol
LogP5.42
Rot. Bonds7

About 4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one

4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one (PubChem CID 19968357) has the molecular formula C31H43N3O2 and a molecular weight of 489.70 g/mol. Its IUPAC name is 4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one.

Molecular Properties

Compound Name4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one
PubChem CID19968357
Molecular FormulaC31H43N3O2
Molecular Weight489.70 g/mol
Exact Mass489.34
IUPAC Name4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one
SMILESCOc1ccccc1N1CCN(CCC(C(=O)N2CC3(C)CC2CC(C)(C)C3)c2ccccc2)CC1
InChIInChI=1S/C31H43N3O2/c1-30(2)20-25-21-31(3,22-30)23-34(25)29(35)26(24-10-6-5-7-11-24)14-15-32-16-18-33(19-17-32)27-12-8-9-13-28(27)36-4/h5-13,25-26H,14-23H2,1-4H3
InChIKeyTXFWABQAXDAVMH-UHFFFAOYSA-N
XLogP5.42
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one with MolForge

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Related Compounds

1-cycloheptyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 15524030
4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-N,N-bis(prop-2-ynyl)butanamide
CID 15296377
(2R)-1-(8-azabicyclo[3.2.1]octan-8-yl)-4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 22870578
(2-methoxyphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 751628
methyl 3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanoate
CID 19433554
3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 18956031
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenylpropyl]cyclohexan-1-ol
CID 151295162
1-cyclohexyl-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one;dihydrochloride
CID 22244113
N-[cyclohexyl(phenyl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 14208395
3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982247
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160
1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4,4,6,6-tetramethylazepan-2-one
CID 139624835

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one?
The IUPAC name of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one (CID 19968357) is 4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one.
What is the SMILES notation for 4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one?
The canonical SMILES for 4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one is COc1ccccc1N1CCN(CCC(C(=O)N2CC3(C)CC2CC(C)(C)C3)c2ccccc2)CC1.
What is the InChIKey of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one?
The InChIKey is TXFWABQAXDAVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O2/c1-30(2)20-25-21-31(3,22-30)23-34(25)29(35)26(24-10-6-5-7-11-24)14-15-32-16-18-33(19-17-32)27-12-8-9-13-28(27)36-4/h5-13,25-26H,14-23H2,1-4H3.
What are the key properties of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one?
4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one has a molecular weight of 489.70 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one is sourced from PubChem (CID 19968357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).