2-[(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl]benzonitrile

C25H29N3O2 — CID 174611650

IUPAC2-[(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl]benzonitrile
SMILESCCCCN1C(=O)C(Cc2ccccc2C#N)N(C)C(=O)C1(C)Cc1ccccc1
InChIInChI=1S/C25H29N3O2/c1-4-5-15-28-23(29)22(16-20-13-9-10-14-21(20)18-26)27(3)24(30)25(28,2)17-19-11-7-6-8-12-19/h6-14,22H,4-5,15-17H2,1-3H3
InChIKeyOFGHAGUBZYFRKF-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.57
Rot. Bonds7

About 2-[(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl]benzonitrile

2-[(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl]benzonitrile (PubChem CID 174611650) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl]benzonitrile
PubChem CID174611650
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name2-[(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl]benzonitrile
SMILESCCCCN1C(=O)C(Cc2ccccc2C#N)N(C)C(=O)C1(C)Cc1ccccc1
InChIInChI=1S/C25H29N3O2/c1-4-5-15-28-23(29)22(16-20-13-9-10-14-21(20)18-26)27(3)24(30)25(28,2)17-19-11-7-6-8-12-19/h6-14,22H,4-5,15-17H2,1-3H3
InChIKeyOFGHAGUBZYFRKF-UHFFFAOYSA-N
XLogP3.57
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl]benzonitrile?
The IUPAC name of 2-[(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl]benzonitrile (CID 174611650) is 2-[(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl]benzonitrile is CCCCN1C(=O)C(Cc2ccccc2C#N)N(C)C(=O)C1(C)Cc1ccccc1.
What is the InChIKey of 2-[(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl]benzonitrile?
The InChIKey is OFGHAGUBZYFRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-4-5-15-28-23(29)22(16-20-13-9-10-14-21(20)18-26)27(3)24(30)25(28,2)17-19-11-7-6-8-12-19/h6-14,22H,4-5,15-17H2,1-3H3.
What are the key properties of 2-[(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl]benzonitrile?
2-[(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl]benzonitrile has a molecular weight of 403.53 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-butyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 174611650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).