2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile

C33H37N3O2 — CID 58118225

IUPAC2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile
SMILESCc1cc(NC2CCC(OCC(=O)N3CCC(c4ccc(-c5ccccc5)cc4)CC3)CC2)ccc1C#N
InChIInChI=1S/C33H37N3O2/c1-24-21-31(12-11-29(24)22-34)35-30-13-15-32(16-14-30)38-23-33(37)36-19-17-28(18-20-36)27-9-7-26(8-10-27)25-5-3-2-4-6-25/h2-12,21,28,30,32,35H,13-20,23H2,1H3
InChIKeyQYKBXXAGNWTEKD-UHFFFAOYSA-N
MW507.68 g/mol
LogP6.68
Rot. Bonds7

About 2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile

2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile (PubChem CID 58118225) has the molecular formula C33H37N3O2 and a molecular weight of 507.68 g/mol. Its IUPAC name is 2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile
PubChem CID58118225
Molecular FormulaC33H37N3O2
Molecular Weight507.68 g/mol
Exact Mass507.29
IUPAC Name2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile
SMILESCc1cc(NC2CCC(OCC(=O)N3CCC(c4ccc(-c5ccccc5)cc4)CC3)CC2)ccc1C#N
InChIInChI=1S/C33H37N3O2/c1-24-21-31(12-11-29(24)22-34)35-30-13-15-32(16-14-30)38-23-33(37)36-19-17-28(18-20-36)27-9-7-26(8-10-27)25-5-3-2-4-6-25/h2-12,21,28,30,32,35H,13-20,23H2,1H3
InChIKeyQYKBXXAGNWTEKD-UHFFFAOYSA-N
XLogP6.68
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile?
The IUPAC name of 2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile (CID 58118225) is 2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile.
What is the SMILES notation for 2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile?
The canonical SMILES for 2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile is Cc1cc(NC2CCC(OCC(=O)N3CCC(c4ccc(-c5ccccc5)cc4)CC3)CC2)ccc1C#N.
What is the InChIKey of 2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile?
The InChIKey is QYKBXXAGNWTEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O2/c1-24-21-31(12-11-29(24)22-34)35-30-13-15-32(16-14-30)38-23-33(37)36-19-17-28(18-20-36)27-9-7-26(8-10-27)25-5-3-2-4-6-25/h2-12,21,28,30,32,35H,13-20,23H2,1H3.
What are the key properties of 2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile?
2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile has a molecular weight of 507.68 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylphenyl)piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile is sourced from PubChem (CID 58118225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).