2-[4-(2-methylbutan-2-yl)-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]acetonitrile

C25H32N2O — CID 170119952

IUPAC2-[4-(2-methylbutan-2-yl)-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]acetonitrile
SMILESCCC(C)(C)C1(CC#N)CCN(Cc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C25H32N2O/c1-4-24(2,3)25(14-17-26)15-18-27(19-16-25)20-21-10-12-23(13-11-21)28-22-8-6-5-7-9-22/h5-13H,4,14-16,18-20H2,1-3H3
InChIKeyBMJKGAPBJOGXJR-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.41
Rot. Bonds7

About 2-[4-(2-methylbutan-2-yl)-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]acetonitrile

2-[4-(2-methylbutan-2-yl)-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]acetonitrile (PubChem CID 170119952) has the molecular formula C25H32N2O and a molecular weight of 376.54 g/mol. Its IUPAC name is 2-[4-(2-methylbutan-2-yl)-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-methylbutan-2-yl)-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]acetonitrile
PubChem CID170119952
Molecular FormulaC25H32N2O
Molecular Weight376.54 g/mol
Exact Mass376.25
IUPAC Name2-[4-(2-methylbutan-2-yl)-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]acetonitrile
SMILESCCC(C)(C)C1(CC#N)CCN(Cc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C25H32N2O/c1-4-24(2,3)25(14-17-26)15-18-27(19-16-25)20-21-10-12-23(13-11-21)28-22-8-6-5-7-9-22/h5-13H,4,14-16,18-20H2,1-3H3
InChIKeyBMJKGAPBJOGXJR-UHFFFAOYSA-N
XLogP6.41
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylbutan-2-yl)-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[4-(2-methylbutan-2-yl)-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]acetonitrile (CID 170119952) is 2-[4-(2-methylbutan-2-yl)-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2-methylbutan-2-yl)-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[4-(2-methylbutan-2-yl)-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]acetonitrile is CCC(C)(C)C1(CC#N)CCN(Cc2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of 2-[4-(2-methylbutan-2-yl)-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]acetonitrile?
The InChIKey is BMJKGAPBJOGXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O/c1-4-24(2,3)25(14-17-26)15-18-27(19-16-25)20-21-10-12-23(13-11-21)28-22-8-6-5-7-9-22/h5-13H,4,14-16,18-20H2,1-3H3.
What are the key properties of 2-[4-(2-methylbutan-2-yl)-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]acetonitrile?
2-[4-(2-methylbutan-2-yl)-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]acetonitrile has a molecular weight of 376.54 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylbutan-2-yl)-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 170119952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).