2-chloro-4-(N-ethyl-2-methyl-5-quinolin-3-ylanilino)benzonitrile

C25H20ClN3 — CID 155537784

IUPAC2-chloro-4-(N-ethyl-2-methyl-5-quinolin-3-ylanilino)benzonitrile
SMILESCCN(c1ccc(C#N)c(Cl)c1)c1cc(-c2cnc3ccccc3c2)ccc1C
InChIInChI=1S/C25H20ClN3/c1-3-29(22-11-10-20(15-27)23(26)14-22)25-13-18(9-8-17(25)2)21-12-19-6-4-5-7-24(19)28-16-21/h4-14,16H,3H2,1-2H3
InChIKeyVNWAXQKGXUAOFD-UHFFFAOYSA-N
MW397.91 g/mol
LogP6.89
Rot. Bonds4

About 2-chloro-4-(N-ethyl-2-methyl-5-quinolin-3-ylanilino)benzonitrile

2-chloro-4-(N-ethyl-2-methyl-5-quinolin-3-ylanilino)benzonitrile (PubChem CID 155537784) has the molecular formula C25H20ClN3 and a molecular weight of 397.91 g/mol. Its IUPAC name is 2-chloro-4-(N-ethyl-2-methyl-5-quinolin-3-ylanilino)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(N-ethyl-2-methyl-5-quinolin-3-ylanilino)benzonitrile
PubChem CID155537784
Molecular FormulaC25H20ClN3
Molecular Weight397.91 g/mol
Exact Mass397.13
IUPAC Name2-chloro-4-(N-ethyl-2-methyl-5-quinolin-3-ylanilino)benzonitrile
SMILESCCN(c1ccc(C#N)c(Cl)c1)c1cc(-c2cnc3ccccc3c2)ccc1C
InChIInChI=1S/C25H20ClN3/c1-3-29(22-11-10-20(15-27)23(26)14-22)25-13-18(9-8-17(25)2)21-12-19-6-4-5-7-24(19)28-16-21/h4-14,16H,3H2,1-2H3
InChIKeyVNWAXQKGXUAOFD-UHFFFAOYSA-N
XLogP6.89
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.91
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(N-ethyl-2-methyl-5-quinolin-3-ylanilino)benzonitrile?
The IUPAC name of 2-chloro-4-(N-ethyl-2-methyl-5-quinolin-3-ylanilino)benzonitrile (CID 155537784) is 2-chloro-4-(N-ethyl-2-methyl-5-quinolin-3-ylanilino)benzonitrile.
What is the SMILES notation for 2-chloro-4-(N-ethyl-2-methyl-5-quinolin-3-ylanilino)benzonitrile?
The canonical SMILES for 2-chloro-4-(N-ethyl-2-methyl-5-quinolin-3-ylanilino)benzonitrile is CCN(c1ccc(C#N)c(Cl)c1)c1cc(-c2cnc3ccccc3c2)ccc1C.
What is the InChIKey of 2-chloro-4-(N-ethyl-2-methyl-5-quinolin-3-ylanilino)benzonitrile?
The InChIKey is VNWAXQKGXUAOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3/c1-3-29(22-11-10-20(15-27)23(26)14-22)25-13-18(9-8-17(25)2)21-12-19-6-4-5-7-24(19)28-16-21/h4-14,16H,3H2,1-2H3.
What are the key properties of 2-chloro-4-(N-ethyl-2-methyl-5-quinolin-3-ylanilino)benzonitrile?
2-chloro-4-(N-ethyl-2-methyl-5-quinolin-3-ylanilino)benzonitrile has a molecular weight of 397.91 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(N-ethyl-2-methyl-5-quinolin-3-ylanilino)benzonitrile is sourced from PubChem (CID 155537784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).