2-(3-propan-2-ylphenyl)-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzonitrile

C25H32N2 — CID 177057041

IUPAC2-(3-propan-2-ylphenyl)-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzonitrile
SMILESCC(C)c1cccc(-c2ccc(CN3CCC(C(C)C)CC3)cc2C#N)c1
InChIInChI=1S/C25H32N2/c1-18(2)21-10-12-27(13-11-21)17-20-8-9-25(24(14-20)16-26)23-7-5-6-22(15-23)19(3)4/h5-9,14-15,18-19,21H,10-13,17H2,1-4H3
InChIKeyWOSMGRJIAOBTCJ-UHFFFAOYSA-N
MW360.55 g/mol
LogP6.22
Rot. Bonds5

About 2-(3-propan-2-ylphenyl)-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzonitrile

2-(3-propan-2-ylphenyl)-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzonitrile (PubChem CID 177057041) has the molecular formula C25H32N2 and a molecular weight of 360.55 g/mol. Its IUPAC name is 2-(3-propan-2-ylphenyl)-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-(3-propan-2-ylphenyl)-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzonitrile
PubChem CID177057041
Molecular FormulaC25H32N2
Molecular Weight360.55 g/mol
Exact Mass360.26
IUPAC Name2-(3-propan-2-ylphenyl)-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzonitrile
SMILESCC(C)c1cccc(-c2ccc(CN3CCC(C(C)C)CC3)cc2C#N)c1
InChIInChI=1S/C25H32N2/c1-18(2)21-10-12-27(13-11-21)17-20-8-9-25(24(14-20)16-26)23-7-5-6-22(15-23)19(3)4/h5-9,14-15,18-19,21H,10-13,17H2,1-4H3
InChIKeyWOSMGRJIAOBTCJ-UHFFFAOYSA-N
XLogP6.22
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.55
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-propan-2-ylphenyl)-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-(3-propan-2-ylphenyl)-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzonitrile (CID 177057041) is 2-(3-propan-2-ylphenyl)-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-(3-propan-2-ylphenyl)-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-(3-propan-2-ylphenyl)-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzonitrile is CC(C)c1cccc(-c2ccc(CN3CCC(C(C)C)CC3)cc2C#N)c1.
What is the InChIKey of 2-(3-propan-2-ylphenyl)-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzonitrile?
The InChIKey is WOSMGRJIAOBTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2/c1-18(2)21-10-12-27(13-11-21)17-20-8-9-25(24(14-20)16-26)23-7-5-6-22(15-23)19(3)4/h5-9,14-15,18-19,21H,10-13,17H2,1-4H3.
What are the key properties of 2-(3-propan-2-ylphenyl)-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzonitrile?
2-(3-propan-2-ylphenyl)-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzonitrile has a molecular weight of 360.55 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propan-2-ylphenyl)-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 177057041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).