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

C20H28ClN3O2 — CID 143704111

IUPAC2-chloro-4-[[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile
SMILESCC(C)CCN(c1ccc(C#N)c(Cl)c1)C1CCN(C(=O)C(C)(C)O)C1
InChIInChI=1S/C20H28ClN3O2/c1-14(2)7-10-24(16-6-5-15(12-22)18(21)11-16)17-8-9-23(13-17)19(25)20(3,4)26/h5-6,11,14,17,26H,7-10,13H2,1-4H3
InChIKeyOCCZOWMBKSPSIW-UHFFFAOYSA-N
MW377.92 g/mol
LogP3.44
Rot. Bonds6

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

2-chloro-4-[[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile (PubChem CID 143704111) has the molecular formula C20H28ClN3O2 and a molecular weight of 377.92 g/mol. Its IUPAC name is 2-chloro-4-[[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile
PubChem CID143704111
Molecular FormulaC20H28ClN3O2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC Name2-chloro-4-[[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile
SMILESCC(C)CCN(c1ccc(C#N)c(Cl)c1)C1CCN(C(=O)C(C)(C)O)C1
InChIInChI=1S/C20H28ClN3O2/c1-14(2)7-10-24(16-6-5-15(12-22)18(21)11-16)17-8-9-23(13-17)19(25)20(3,4)26/h5-6,11,14,17,26H,7-10,13H2,1-4H3
InChIKeyOCCZOWMBKSPSIW-UHFFFAOYSA-N
XLogP3.44
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile (CID 143704111) is 2-chloro-4-[[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile is CC(C)CCN(c1ccc(C#N)c(Cl)c1)C1CCN(C(=O)C(C)(C)O)C1.
What is the InChIKey of 2-chloro-4-[[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile?
The InChIKey is OCCZOWMBKSPSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O2/c1-14(2)7-10-24(16-6-5-15(12-22)18(21)11-16)17-8-9-23(13-17)19(25)20(3,4)26/h5-6,11,14,17,26H,7-10,13H2,1-4H3.
What are the key properties of 2-chloro-4-[[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile?
2-chloro-4-[[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile has a molecular weight of 377.92 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile is sourced from PubChem (CID 143704111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).