5-[2-[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]ethyl]-2-[4-[1-[(2S)-2-methylpiperidin-1-yl]ethenyl]phenyl]benzonitrile

C35H49N3 — CID 146229120

IUPAC5-[2-[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]ethyl]-2-[4-[1-[(2S)-2-methylpiperidin-1-yl]ethenyl]phenyl]benzonitrile
SMILESC=C(c1ccc(-c2ccc(CCC3CCN(CC(C)(CC)CC)CC3)cc2C#N)cc1)N1CCCC[C@@H]1C
InChIInChI=1S/C35H49N3/c1-6-35(5,7-2)26-37-22-19-29(20-23-37)11-12-30-13-18-34(33(24-30)25-36)32-16-14-31(15-17-32)28(4)38-21-9-8-10-27(38)3/h13-18,24,27,29H,4,6-12,19-23,26H2,1-3,5H3/t27-/m0/s1
InChIKeyRXEFSQXNYIKSIL-MHZLTWQESA-N
MW511.80 g/mol
LogP8.54
Rot. Bonds10

About 5-[2-[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]ethyl]-2-[4-[1-[(2S)-2-methylpiperidin-1-yl]ethenyl]phenyl]benzonitrile

5-[2-[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]ethyl]-2-[4-[1-[(2S)-2-methylpiperidin-1-yl]ethenyl]phenyl]benzonitrile (PubChem CID 146229120) has the molecular formula C35H49N3 and a molecular weight of 511.80 g/mol. Its IUPAC name is 5-[2-[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]ethyl]-2-[4-[1-[(2S)-2-methylpiperidin-1-yl]ethenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name5-[2-[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]ethyl]-2-[4-[1-[(2S)-2-methylpiperidin-1-yl]ethenyl]phenyl]benzonitrile
PubChem CID146229120
Molecular FormulaC35H49N3
Molecular Weight511.80 g/mol
Exact Mass511.39
IUPAC Name5-[2-[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]ethyl]-2-[4-[1-[(2S)-2-methylpiperidin-1-yl]ethenyl]phenyl]benzonitrile
SMILESC=C(c1ccc(-c2ccc(CCC3CCN(CC(C)(CC)CC)CC3)cc2C#N)cc1)N1CCCC[C@@H]1C
InChIInChI=1S/C35H49N3/c1-6-35(5,7-2)26-37-22-19-29(20-23-37)11-12-30-13-18-34(33(24-30)25-36)32-16-14-31(15-17-32)28(4)38-21-9-8-10-27(38)3/h13-18,24,27,29H,4,6-12,19-23,26H2,1-3,5H3/t27-/m0/s1
InChIKeyRXEFSQXNYIKSIL-MHZLTWQESA-N
XLogP8.54
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.80
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]ethyl]-2-[4-[1-[(2S)-2-methylpiperidin-1-yl]ethenyl]phenyl]benzonitrile?
The IUPAC name of 5-[2-[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]ethyl]-2-[4-[1-[(2S)-2-methylpiperidin-1-yl]ethenyl]phenyl]benzonitrile (CID 146229120) is 5-[2-[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]ethyl]-2-[4-[1-[(2S)-2-methylpiperidin-1-yl]ethenyl]phenyl]benzonitrile.
What is the SMILES notation for 5-[2-[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]ethyl]-2-[4-[1-[(2S)-2-methylpiperidin-1-yl]ethenyl]phenyl]benzonitrile?
The canonical SMILES for 5-[2-[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]ethyl]-2-[4-[1-[(2S)-2-methylpiperidin-1-yl]ethenyl]phenyl]benzonitrile is C=C(c1ccc(-c2ccc(CCC3CCN(CC(C)(CC)CC)CC3)cc2C#N)cc1)N1CCCC[C@@H]1C.
What is the InChIKey of 5-[2-[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]ethyl]-2-[4-[1-[(2S)-2-methylpiperidin-1-yl]ethenyl]phenyl]benzonitrile?
The InChIKey is RXEFSQXNYIKSIL-MHZLTWQESA-N. The full InChI is InChI=1S/C35H49N3/c1-6-35(5,7-2)26-37-22-19-29(20-23-37)11-12-30-13-18-34(33(24-30)25-36)32-16-14-31(15-17-32)28(4)38-21-9-8-10-27(38)3/h13-18,24,27,29H,4,6-12,19-23,26H2,1-3,5H3/t27-/m0/s1.
What are the key properties of 5-[2-[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]ethyl]-2-[4-[1-[(2S)-2-methylpiperidin-1-yl]ethenyl]phenyl]benzonitrile?
5-[2-[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]ethyl]-2-[4-[1-[(2S)-2-methylpiperidin-1-yl]ethenyl]phenyl]benzonitrile has a molecular weight of 511.80 g/mol, XLogP of 8.54, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(2-ethyl-2-methylbutyl)piperidin-4-yl]ethyl]-2-[4-[1-[(2S)-2-methylpiperidin-1-yl]ethenyl]phenyl]benzonitrile is sourced from PubChem (CID 146229120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).