4-[1-[2-[2-(2-oxopiperidin-1-yl)phenyl]ethyl]piperidin-3-yl]benzonitrile

C25H29N3O — CID 71523568

IUPAC4-[1-[2-[2-(2-oxopiperidin-1-yl)phenyl]ethyl]piperidin-3-yl]benzonitrile
SMILESN#Cc1ccc(C2CCCN(CCc3ccccc3N3CCCCC3=O)C2)cc1
InChIInChI=1S/C25H29N3O/c26-18-20-10-12-21(13-11-20)23-7-5-15-27(19-23)17-14-22-6-1-2-8-24(22)28-16-4-3-9-25(28)29/h1-2,6,8,10-13,23H,3-5,7,9,14-17,19H2
InChIKeyDUTBGOHLPXPGEQ-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.50
Rot. Bonds5

About 4-[1-[2-[2-(2-oxopiperidin-1-yl)phenyl]ethyl]piperidin-3-yl]benzonitrile

4-[1-[2-[2-(2-oxopiperidin-1-yl)phenyl]ethyl]piperidin-3-yl]benzonitrile (PubChem CID 71523568) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is 4-[1-[2-[2-(2-oxopiperidin-1-yl)phenyl]ethyl]piperidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[2-[2-(2-oxopiperidin-1-yl)phenyl]ethyl]piperidin-3-yl]benzonitrile
PubChem CID71523568
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name4-[1-[2-[2-(2-oxopiperidin-1-yl)phenyl]ethyl]piperidin-3-yl]benzonitrile
SMILESN#Cc1ccc(C2CCCN(CCc3ccccc3N3CCCCC3=O)C2)cc1
InChIInChI=1S/C25H29N3O/c26-18-20-10-12-21(13-11-20)23-7-5-15-27(19-23)17-14-22-6-1-2-8-24(22)28-16-4-3-9-25(28)29/h1-2,6,8,10-13,23H,3-5,7,9,14-17,19H2
InChIKeyDUTBGOHLPXPGEQ-UHFFFAOYSA-N
XLogP4.50
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[2-(2-oxopiperidin-1-yl)phenyl]ethyl]piperidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-[2-[2-(2-oxopiperidin-1-yl)phenyl]ethyl]piperidin-3-yl]benzonitrile (CID 71523568) is 4-[1-[2-[2-(2-oxopiperidin-1-yl)phenyl]ethyl]piperidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[2-[2-(2-oxopiperidin-1-yl)phenyl]ethyl]piperidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[2-[2-(2-oxopiperidin-1-yl)phenyl]ethyl]piperidin-3-yl]benzonitrile is N#Cc1ccc(C2CCCN(CCc3ccccc3N3CCCCC3=O)C2)cc1.
What is the InChIKey of 4-[1-[2-[2-(2-oxopiperidin-1-yl)phenyl]ethyl]piperidin-3-yl]benzonitrile?
The InChIKey is DUTBGOHLPXPGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O/c26-18-20-10-12-21(13-11-20)23-7-5-15-27(19-23)17-14-22-6-1-2-8-24(22)28-16-4-3-9-25(28)29/h1-2,6,8,10-13,23H,3-5,7,9,14-17,19H2.
What are the key properties of 4-[1-[2-[2-(2-oxopiperidin-1-yl)phenyl]ethyl]piperidin-3-yl]benzonitrile?
4-[1-[2-[2-(2-oxopiperidin-1-yl)phenyl]ethyl]piperidin-3-yl]benzonitrile has a molecular weight of 387.53 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[2-(2-oxopiperidin-1-yl)phenyl]ethyl]piperidin-3-yl]benzonitrile is sourced from PubChem (CID 71523568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).