ethane;1-[1-(2-methylphenyl)pentan-2-yl]piperidine;2-(1-phenylpentan-2-yl)-2-azabicyclo[2.2.2]octane

C37H60N2 — CID 176959489

IUPACethane;1-[1-(2-methylphenyl)pentan-2-yl]piperidine;2-(1-phenylpentan-2-yl)-2-azabicyclo[2.2.2]octane
SMILESCC.CCCC(Cc1ccccc1)N1CC2CCC1CC2.CCCC(Cc1ccccc1C)N1CCCCC1
InChIInChI=1S/C18H27N.C17H27N.C2H6/c1-2-6-18(13-15-7-4-3-5-8-15)19-14-16-9-11-17(19)12-10-16;1-3-9-17(18-12-7-4-8-13-18)14-16-11-6-5-10-15(16)2;1-2/h3-5,7-8,16-18H,2,6,9-14H2,1H3;5-6,10-11,17H,3-4,7-9,12-14H2,1-2H3;1-2H3
InChIKeyWFSYSZYOMASFLH-UHFFFAOYSA-N
MW532.90 g/mol
LogP9.49
Rot. Bonds10

About ethane;1-[1-(2-methylphenyl)pentan-2-yl]piperidine;2-(1-phenylpentan-2-yl)-2-azabicyclo[2.2.2]octane

ethane;1-[1-(2-methylphenyl)pentan-2-yl]piperidine;2-(1-phenylpentan-2-yl)-2-azabicyclo[2.2.2]octane (PubChem CID 176959489) has the molecular formula C37H60N2 and a molecular weight of 532.90 g/mol. Its IUPAC name is ethane;1-[1-(2-methylphenyl)pentan-2-yl]piperidine;2-(1-phenylpentan-2-yl)-2-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Nameethane;1-[1-(2-methylphenyl)pentan-2-yl]piperidine;2-(1-phenylpentan-2-yl)-2-azabicyclo[2.2.2]octane
PubChem CID176959489
Molecular FormulaC37H60N2
Molecular Weight532.90 g/mol
Exact Mass532.48
IUPAC Nameethane;1-[1-(2-methylphenyl)pentan-2-yl]piperidine;2-(1-phenylpentan-2-yl)-2-azabicyclo[2.2.2]octane
SMILESCC.CCCC(Cc1ccccc1)N1CC2CCC1CC2.CCCC(Cc1ccccc1C)N1CCCCC1
InChIInChI=1S/C18H27N.C17H27N.C2H6/c1-2-6-18(13-15-7-4-3-5-8-15)19-14-16-9-11-17(19)12-10-16;1-3-9-17(18-12-7-4-8-13-18)14-16-11-6-5-10-15(16)2;1-2/h3-5,7-8,16-18H,2,6,9-14H2,1H3;5-6,10-11,17H,3-4,7-9,12-14H2,1-2H3;1-2H3
InChIKeyWFSYSZYOMASFLH-UHFFFAOYSA-N
XLogP9.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.90
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(2-methylphenyl)pentan-2-yl]piperidine
CID 176959434
1-(2-methylphenyl)-N-(3-phenyl-2-pyrrolidin-1-ylpropyl)methanesulfonamide
CID 110403948
N-(3-phenyl-2-piperidin-1-ylpropyl)cyclopropanecarboxamide
CID 110403968
1-(1-phenylpropan-2-yl)piperidine
CID 11321650
1-(1-phenylhexan-2-yl)piperazine
CID 67652874
2-cyclopropyl-N-(3-phenyl-2-pyrrolidin-1-ylpropyl)propanamide
CID 110611083
2-(3-ethylpyrrolidin-1-yl)-3-phenylpropan-1-amine
CID 113417146
methyl N-(3-phenyl-2-piperidin-1-ylpropyl)carbamate
CID 110403986
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(2-methylphenyl)propan-2-amine
CID 71916218
N-(ethylsulfamoyl)-3-phenyl-2-pyrrolidin-1-ylpropan-1-amine
CID 110611088
1-(2-methylphenyl)-3-piperidin-1-ylpropan-2-amine
CID 82289885
2-(4,4-dimethylpiperidin-1-yl)-3-phenylpropan-1-amine
CID 55157460

Frequently Asked Questions

What is the IUPAC name of ethane;1-[1-(2-methylphenyl)pentan-2-yl]piperidine;2-(1-phenylpentan-2-yl)-2-azabicyclo[2.2.2]octane?
The IUPAC name of ethane;1-[1-(2-methylphenyl)pentan-2-yl]piperidine;2-(1-phenylpentan-2-yl)-2-azabicyclo[2.2.2]octane (CID 176959489) is ethane;1-[1-(2-methylphenyl)pentan-2-yl]piperidine;2-(1-phenylpentan-2-yl)-2-azabicyclo[2.2.2]octane.
What is the SMILES notation for ethane;1-[1-(2-methylphenyl)pentan-2-yl]piperidine;2-(1-phenylpentan-2-yl)-2-azabicyclo[2.2.2]octane?
The canonical SMILES for ethane;1-[1-(2-methylphenyl)pentan-2-yl]piperidine;2-(1-phenylpentan-2-yl)-2-azabicyclo[2.2.2]octane is CC.CCCC(Cc1ccccc1)N1CC2CCC1CC2.CCCC(Cc1ccccc1C)N1CCCCC1.
What is the InChIKey of ethane;1-[1-(2-methylphenyl)pentan-2-yl]piperidine;2-(1-phenylpentan-2-yl)-2-azabicyclo[2.2.2]octane?
The InChIKey is WFSYSZYOMASFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N.C17H27N.C2H6/c1-2-6-18(13-15-7-4-3-5-8-15)19-14-16-9-11-17(19)12-10-16;1-3-9-17(18-12-7-4-8-13-18)14-16-11-6-5-10-15(16)2;1-2/h3-5,7-8,16-18H,2,6,9-14H2,1H3;5-6,10-11,17H,3-4,7-9,12-14H2,1-2H3;1-2H3.
What are the key properties of ethane;1-[1-(2-methylphenyl)pentan-2-yl]piperidine;2-(1-phenylpentan-2-yl)-2-azabicyclo[2.2.2]octane?
ethane;1-[1-(2-methylphenyl)pentan-2-yl]piperidine;2-(1-phenylpentan-2-yl)-2-azabicyclo[2.2.2]octane has a molecular weight of 532.90 g/mol, XLogP of 9.49, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[1-(2-methylphenyl)pentan-2-yl]piperidine;2-(1-phenylpentan-2-yl)-2-azabicyclo[2.2.2]octane is sourced from PubChem (CID 176959489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).