3-(4-tert-butylphenyl)-2-(4-methoxyanilino)prop-2-enenitrile

C20H22N2O — CID 23848435

IUPAC3-(4-tert-butylphenyl)-2-(4-methoxyanilino)prop-2-enenitrile
SMILESCOc1ccc(NC(C#N)=Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H22N2O/c1-20(2,3)16-7-5-15(6-8-16)13-18(14-21)22-17-9-11-19(23-4)12-10-17/h5-13,22H,1-4H3
InChIKeyKYAUZRUESLPFPC-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.97
Rot. Bonds4

About 3-(4-tert-butylphenyl)-2-(4-methoxyanilino)prop-2-enenitrile

3-(4-tert-butylphenyl)-2-(4-methoxyanilino)prop-2-enenitrile (PubChem CID 23848435) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-(4-methoxyanilino)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-(4-methoxyanilino)prop-2-enenitrile
PubChem CID23848435
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name3-(4-tert-butylphenyl)-2-(4-methoxyanilino)prop-2-enenitrile
SMILESCOc1ccc(NC(C#N)=Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H22N2O/c1-20(2,3)16-7-5-15(6-8-16)13-18(14-21)22-17-9-11-19(23-4)12-10-17/h5-13,22H,1-4H3
InChIKeyKYAUZRUESLPFPC-UHFFFAOYSA-N
XLogP4.97
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyanilino)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 23735166
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 99117795
(E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19168661
methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate
CID 19183366
(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2324707
4-tert-butyl-N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17235009
3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 4542593
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 132805801
2-cyano-N-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4983165
(E)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6067937
(E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 1115542

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-(4-methoxyanilino)prop-2-enenitrile?
The IUPAC name of 3-(4-tert-butylphenyl)-2-(4-methoxyanilino)prop-2-enenitrile (CID 23848435) is 3-(4-tert-butylphenyl)-2-(4-methoxyanilino)prop-2-enenitrile.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-(4-methoxyanilino)prop-2-enenitrile?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-(4-methoxyanilino)prop-2-enenitrile is COc1ccc(NC(C#N)=Cc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-(4-methoxyanilino)prop-2-enenitrile?
The InChIKey is KYAUZRUESLPFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-20(2,3)16-7-5-15(6-8-16)13-18(14-21)22-17-9-11-19(23-4)12-10-17/h5-13,22H,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-2-(4-methoxyanilino)prop-2-enenitrile?
3-(4-tert-butylphenyl)-2-(4-methoxyanilino)prop-2-enenitrile has a molecular weight of 306.41 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-(4-methoxyanilino)prop-2-enenitrile is sourced from PubChem (CID 23848435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).