2-chloro-4-[[1-(2-ethylhexanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile

C24H36ClN3O — CID 143704125

IUPAC2-chloro-4-[[1-(2-ethylhexanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile
SMILESCCCCC(CC)C(=O)N1CCC(N(CCC(C)C)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C24H36ClN3O/c1-5-7-8-19(6-2)24(29)27-13-12-22(17-27)28(14-11-18(3)4)21-10-9-20(16-26)23(25)15-21/h9-10,15,18-19,22H,5-8,11-14,17H2,1-4H3
InChIKeyOCIFQJQGLGQODF-UHFFFAOYSA-N
MW418.03 g/mol
LogP5.88
Rot. Bonds10

About 2-chloro-4-[[1-(2-ethylhexanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile

2-chloro-4-[[1-(2-ethylhexanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile (PubChem CID 143704125) has the molecular formula C24H36ClN3O and a molecular weight of 418.03 g/mol. Its IUPAC name is 2-chloro-4-[[1-(2-ethylhexanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[1-(2-ethylhexanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile
PubChem CID143704125
Molecular FormulaC24H36ClN3O
Molecular Weight418.03 g/mol
Exact Mass417.25
IUPAC Name2-chloro-4-[[1-(2-ethylhexanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile
SMILESCCCCC(CC)C(=O)N1CCC(N(CCC(C)C)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C24H36ClN3O/c1-5-7-8-19(6-2)24(29)27-13-12-22(17-27)28(14-11-18(3)4)21-10-9-20(16-26)23(25)15-21/h9-10,15,18-19,22H,5-8,11-14,17H2,1-4H3
InChIKeyOCIFQJQGLGQODF-UHFFFAOYSA-N
XLogP5.88
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.03
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-(2-ethylhexanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[1-(2-ethylhexanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile (CID 143704125) is 2-chloro-4-[[1-(2-ethylhexanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[1-(2-ethylhexanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[1-(2-ethylhexanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile is CCCCC(CC)C(=O)N1CCC(N(CCC(C)C)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[[1-(2-ethylhexanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile?
The InChIKey is OCIFQJQGLGQODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClN3O/c1-5-7-8-19(6-2)24(29)27-13-12-22(17-27)28(14-11-18(3)4)21-10-9-20(16-26)23(25)15-21/h9-10,15,18-19,22H,5-8,11-14,17H2,1-4H3.
What are the key properties of 2-chloro-4-[[1-(2-ethylhexanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile?
2-chloro-4-[[1-(2-ethylhexanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile has a molecular weight of 418.03 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-(2-ethylhexanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile is sourced from PubChem (CID 143704125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).