2-[[2-(4-methylphenyl)-1-morpholin-4-ylethylidene]amino]benzonitrile

C20H21N3O — CID 10495876

IUPAC2-[[2-(4-methylphenyl)-1-morpholin-4-ylethylidene]amino]benzonitrile
SMILESCc1ccc(C/C(=N\c2ccccc2C#N)N2CCOCC2)cc1
InChIInChI=1S/C20H21N3O/c1-16-6-8-17(9-7-16)14-20(23-10-12-24-13-11-23)22-19-5-3-2-4-18(19)15-21/h2-9H,10-14H2,1H3/b22-20+
InChIKeyAKDORCKWISZBEO-LSDHQDQOSA-N
MW319.41 g/mol
LogP3.47
Rot. Bonds3

About 2-[[2-(4-methylphenyl)-1-morpholin-4-ylethylidene]amino]benzonitrile

2-[[2-(4-methylphenyl)-1-morpholin-4-ylethylidene]amino]benzonitrile (PubChem CID 10495876) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[[2-(4-methylphenyl)-1-morpholin-4-ylethylidene]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-(4-methylphenyl)-1-morpholin-4-ylethylidene]amino]benzonitrile
PubChem CID10495876
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name2-[[2-(4-methylphenyl)-1-morpholin-4-ylethylidene]amino]benzonitrile
SMILESCc1ccc(C/C(=N\c2ccccc2C#N)N2CCOCC2)cc1
InChIInChI=1S/C20H21N3O/c1-16-6-8-17(9-7-16)14-20(23-10-12-24-13-11-23)22-19-5-3-2-4-18(19)15-21/h2-9H,10-14H2,1H3/b22-20+
InChIKeyAKDORCKWISZBEO-LSDHQDQOSA-N
XLogP3.47
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylphenyl)-1-morpholin-4-ylethylidene]amino]benzonitrile?
The IUPAC name of 2-[[2-(4-methylphenyl)-1-morpholin-4-ylethylidene]amino]benzonitrile (CID 10495876) is 2-[[2-(4-methylphenyl)-1-morpholin-4-ylethylidene]amino]benzonitrile.
What is the SMILES notation for 2-[[2-(4-methylphenyl)-1-morpholin-4-ylethylidene]amino]benzonitrile?
The canonical SMILES for 2-[[2-(4-methylphenyl)-1-morpholin-4-ylethylidene]amino]benzonitrile is Cc1ccc(C/C(=N\c2ccccc2C#N)N2CCOCC2)cc1.
What is the InChIKey of 2-[[2-(4-methylphenyl)-1-morpholin-4-ylethylidene]amino]benzonitrile?
The InChIKey is AKDORCKWISZBEO-LSDHQDQOSA-N. The full InChI is InChI=1S/C20H21N3O/c1-16-6-8-17(9-7-16)14-20(23-10-12-24-13-11-23)22-19-5-3-2-4-18(19)15-21/h2-9H,10-14H2,1H3/b22-20+.
What are the key properties of 2-[[2-(4-methylphenyl)-1-morpholin-4-ylethylidene]amino]benzonitrile?
2-[[2-(4-methylphenyl)-1-morpholin-4-ylethylidene]amino]benzonitrile has a molecular weight of 319.41 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylphenyl)-1-morpholin-4-ylethylidene]amino]benzonitrile is sourced from PubChem (CID 10495876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).