3-[2-cyano-2-(3-ethyl-2,4-dimethylquinolin-7-yl)propyl]benzonitrile

C24H23N3 — CID 145469709

IUPAC3-[2-cyano-2-(3-ethyl-2,4-dimethylquinolin-7-yl)propyl]benzonitrile
SMILESCCc1c(C)nc2cc(C(C)(C#N)Cc3cccc(C#N)c3)ccc2c1C
InChIInChI=1S/C24H23N3/c1-5-21-16(2)22-10-9-20(12-23(22)27-17(21)3)24(4,15-26)13-18-7-6-8-19(11-18)14-25/h6-12H,5,13H2,1-4H3
InChIKeyPRFFBFJKCMZSTC-UHFFFAOYSA-N
MW353.47 g/mol
LogP5.31
Rot. Bonds4

About 3-[2-cyano-2-(3-ethyl-2,4-dimethylquinolin-7-yl)propyl]benzonitrile

3-[2-cyano-2-(3-ethyl-2,4-dimethylquinolin-7-yl)propyl]benzonitrile (PubChem CID 145469709) has the molecular formula C24H23N3 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-[2-cyano-2-(3-ethyl-2,4-dimethylquinolin-7-yl)propyl]benzonitrile.

Molecular Properties

Compound Name3-[2-cyano-2-(3-ethyl-2,4-dimethylquinolin-7-yl)propyl]benzonitrile
PubChem CID145469709
Molecular FormulaC24H23N3
Molecular Weight353.47 g/mol
Exact Mass353.19
IUPAC Name3-[2-cyano-2-(3-ethyl-2,4-dimethylquinolin-7-yl)propyl]benzonitrile
SMILESCCc1c(C)nc2cc(C(C)(C#N)Cc3cccc(C#N)c3)ccc2c1C
InChIInChI=1S/C24H23N3/c1-5-21-16(2)22-10-9-20(12-23(22)27-17(21)3)24(4,15-26)13-18-7-6-8-19(11-18)14-25/h6-12H,5,13H2,1-4H3
InChIKeyPRFFBFJKCMZSTC-UHFFFAOYSA-N
XLogP5.31
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-2-(3-ethyl-2,4-dimethylquinolin-7-yl)propyl]benzonitrile?
The IUPAC name of 3-[2-cyano-2-(3-ethyl-2,4-dimethylquinolin-7-yl)propyl]benzonitrile (CID 145469709) is 3-[2-cyano-2-(3-ethyl-2,4-dimethylquinolin-7-yl)propyl]benzonitrile.
What is the SMILES notation for 3-[2-cyano-2-(3-ethyl-2,4-dimethylquinolin-7-yl)propyl]benzonitrile?
The canonical SMILES for 3-[2-cyano-2-(3-ethyl-2,4-dimethylquinolin-7-yl)propyl]benzonitrile is CCc1c(C)nc2cc(C(C)(C#N)Cc3cccc(C#N)c3)ccc2c1C.
What is the InChIKey of 3-[2-cyano-2-(3-ethyl-2,4-dimethylquinolin-7-yl)propyl]benzonitrile?
The InChIKey is PRFFBFJKCMZSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3/c1-5-21-16(2)22-10-9-20(12-23(22)27-17(21)3)24(4,15-26)13-18-7-6-8-19(11-18)14-25/h6-12H,5,13H2,1-4H3.
What are the key properties of 3-[2-cyano-2-(3-ethyl-2,4-dimethylquinolin-7-yl)propyl]benzonitrile?
3-[2-cyano-2-(3-ethyl-2,4-dimethylquinolin-7-yl)propyl]benzonitrile has a molecular weight of 353.47 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-2-(3-ethyl-2,4-dimethylquinolin-7-yl)propyl]benzonitrile is sourced from PubChem (CID 145469709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).