2-(benzhydrylideneamino)-3-quinolin-4-ylpropanenitrile

C25H19N3 — CID 23499212

IUPAC2-(benzhydrylideneamino)-3-quinolin-4-ylpropanenitrile
SMILESN#CC(Cc1ccnc2ccccc12)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H19N3/c26-18-22(17-21-15-16-27-24-14-8-7-13-23(21)24)28-25(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-16,22H,17H2
InChIKeyNHCVCIASLIKXIO-UHFFFAOYSA-N
MW361.45 g/mol
LogP5.21
Rot. Bonds5

About 2-(benzhydrylideneamino)-3-quinolin-4-ylpropanenitrile

2-(benzhydrylideneamino)-3-quinolin-4-ylpropanenitrile (PubChem CID 23499212) has the molecular formula C25H19N3 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-3-quinolin-4-ylpropanenitrile.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-3-quinolin-4-ylpropanenitrile
PubChem CID23499212
Molecular FormulaC25H19N3
Molecular Weight361.45 g/mol
Exact Mass361.16
IUPAC Name2-(benzhydrylideneamino)-3-quinolin-4-ylpropanenitrile
SMILESN#CC(Cc1ccnc2ccccc12)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H19N3/c26-18-22(17-21-15-16-27-24-14-8-7-13-23(21)24)28-25(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-16,22H,17H2
InChIKeyNHCVCIASLIKXIO-UHFFFAOYSA-N
XLogP5.21
TPSA49.04 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-3-quinolin-4-ylpropanenitrile?
The IUPAC name of 2-(benzhydrylideneamino)-3-quinolin-4-ylpropanenitrile (CID 23499212) is 2-(benzhydrylideneamino)-3-quinolin-4-ylpropanenitrile.
What is the SMILES notation for 2-(benzhydrylideneamino)-3-quinolin-4-ylpropanenitrile?
The canonical SMILES for 2-(benzhydrylideneamino)-3-quinolin-4-ylpropanenitrile is N#CC(Cc1ccnc2ccccc12)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylideneamino)-3-quinolin-4-ylpropanenitrile?
The InChIKey is NHCVCIASLIKXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3/c26-18-22(17-21-15-16-27-24-14-8-7-13-23(21)24)28-25(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-16,22H,17H2.
What are the key properties of 2-(benzhydrylideneamino)-3-quinolin-4-ylpropanenitrile?
2-(benzhydrylideneamino)-3-quinolin-4-ylpropanenitrile has a molecular weight of 361.45 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-3-quinolin-4-ylpropanenitrile is sourced from PubChem (CID 23499212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).