2-cyano-4-(3-methylphenoxy)-N-(3-methylphenyl)-3-oxobutanamide

C19H18N2O3 — CID 51086424

IUPAC2-cyano-4-(3-methylphenoxy)-N-(3-methylphenyl)-3-oxobutanamide
SMILESCc1cccc(NC(=O)C(C#N)C(=O)COc2cccc(C)c2)c1
InChIInChI=1S/C19H18N2O3/c1-13-5-3-7-15(9-13)21-19(23)17(11-20)18(22)12-24-16-8-4-6-14(2)10-16/h3-10,17H,12H2,1-2H3,(H,21,23)
InChIKeyLUHSUNNODMPAKK-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.03
Rot. Bonds6

About 2-cyano-4-(3-methylphenoxy)-N-(3-methylphenyl)-3-oxobutanamide

2-cyano-4-(3-methylphenoxy)-N-(3-methylphenyl)-3-oxobutanamide (PubChem CID 51086424) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-cyano-4-(3-methylphenoxy)-N-(3-methylphenyl)-3-oxobutanamide.

Molecular Properties

Compound Name2-cyano-4-(3-methylphenoxy)-N-(3-methylphenyl)-3-oxobutanamide
PubChem CID51086424
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name2-cyano-4-(3-methylphenoxy)-N-(3-methylphenyl)-3-oxobutanamide
SMILESCc1cccc(NC(=O)C(C#N)C(=O)COc2cccc(C)c2)c1
InChIInChI=1S/C19H18N2O3/c1-13-5-3-7-15(9-13)21-19(23)17(11-20)18(22)12-24-16-8-4-6-14(2)10-16/h3-10,17H,12H2,1-2H3,(H,21,23)
InChIKeyLUHSUNNODMPAKK-UHFFFAOYSA-N
XLogP3.03
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-cyano-4-(3-methylphenoxy)-3-oxo-N-pyridin-2-ylbutanamide
CID 98506852
(2S)-2-cyano-5-methyl-N-(3-methylphenyl)-3-oxohexanamide
CID 98450088
2-cyano-N-(3,5-dimethylphenyl)-N'-(3-methylphenyl)propanediamide
CID 144523280
(2R)-2-cyano-5-(4-methoxyphenyl)-N-(3-methylphenyl)-3-oxopentanamide
CID 98450117
2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094
1-[3-(cyanomethoxy)phenyl]-3-(3-methylphenyl)urea
CID 43369603
(2R)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-3-oxopropanamide
CID 98450105
(2R)-2-(3-methylphenoxy)-N-(3-methylphenyl)propanamide
CID 7946484
2-(3-methylphenoxy)-N-(3-methylphenyl)propanamide
CID 4931056
(2S)-2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide
CID 98449975
2-cyano-3-cyclopentyl-N-(3-methylphenyl)-3-oxopropanamide
CID 47275634
2-cyano-N-(3-methoxyphenyl)-3-(4-methylphenyl)-3-oxopropanamide
CID 51086382

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-(3-methylphenoxy)-N-(3-methylphenyl)-3-oxobutanamide?
The IUPAC name of 2-cyano-4-(3-methylphenoxy)-N-(3-methylphenyl)-3-oxobutanamide (CID 51086424) is 2-cyano-4-(3-methylphenoxy)-N-(3-methylphenyl)-3-oxobutanamide.
What is the SMILES notation for 2-cyano-4-(3-methylphenoxy)-N-(3-methylphenyl)-3-oxobutanamide?
The canonical SMILES for 2-cyano-4-(3-methylphenoxy)-N-(3-methylphenyl)-3-oxobutanamide is Cc1cccc(NC(=O)C(C#N)C(=O)COc2cccc(C)c2)c1.
What is the InChIKey of 2-cyano-4-(3-methylphenoxy)-N-(3-methylphenyl)-3-oxobutanamide?
The InChIKey is LUHSUNNODMPAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-13-5-3-7-15(9-13)21-19(23)17(11-20)18(22)12-24-16-8-4-6-14(2)10-16/h3-10,17H,12H2,1-2H3,(H,21,23).
What are the key properties of 2-cyano-4-(3-methylphenoxy)-N-(3-methylphenyl)-3-oxobutanamide?
2-cyano-4-(3-methylphenoxy)-N-(3-methylphenyl)-3-oxobutanamide has a molecular weight of 322.36 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-(3-methylphenoxy)-N-(3-methylphenyl)-3-oxobutanamide is sourced from PubChem (CID 51086424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).