(E)-3-(4-cyanophenyl)-N-(3,5-dimethylphenyl)-2-[formyl(methyl)amino]-N-methylprop-2-enamide

C21H21N3O2 — CID 143246970

IUPAC(E)-3-(4-cyanophenyl)-N-(3,5-dimethylphenyl)-2-[formyl(methyl)amino]-N-methylprop-2-enamide
SMILESCc1cc(C)cc(N(C)C(=O)/C(=C\c2ccc(C#N)cc2)N(C)C=O)c1
InChIInChI=1S/C21H21N3O2/c1-15-9-16(2)11-19(10-15)24(4)21(26)20(23(3)14-25)12-17-5-7-18(13-22)8-6-17/h5-12,14H,1-4H3/b20-12+
InChIKeyBTHJHXFXCBHQFX-UDWIEESQSA-N
MW347.42 g/mol
LogP3.27
Rot. Bonds5

About (E)-3-(4-cyanophenyl)-N-(3,5-dimethylphenyl)-2-[formyl(methyl)amino]-N-methylprop-2-enamide

(E)-3-(4-cyanophenyl)-N-(3,5-dimethylphenyl)-2-[formyl(methyl)amino]-N-methylprop-2-enamide (PubChem CID 143246970) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (E)-3-(4-cyanophenyl)-N-(3,5-dimethylphenyl)-2-[formyl(methyl)amino]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-cyanophenyl)-N-(3,5-dimethylphenyl)-2-[formyl(methyl)amino]-N-methylprop-2-enamide
PubChem CID143246970
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(E)-3-(4-cyanophenyl)-N-(3,5-dimethylphenyl)-2-[formyl(methyl)amino]-N-methylprop-2-enamide
SMILESCc1cc(C)cc(N(C)C(=O)/C(=C\c2ccc(C#N)cc2)N(C)C=O)c1
InChIInChI=1S/C21H21N3O2/c1-15-9-16(2)11-19(10-15)24(4)21(26)20(23(3)14-25)12-17-5-7-18(13-22)8-6-17/h5-12,14H,1-4H3/b20-12+
InChIKeyBTHJHXFXCBHQFX-UDWIEESQSA-N
XLogP3.27
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-cyanophenyl)-N-(3,5-dimethylphenyl)-2-[formyl(methyl)amino]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(4-cyanophenyl)-N-(3,5-dimethylphenyl)-2-[formyl(methyl)amino]-N-methylprop-2-enamide (CID 143246970) is (E)-3-(4-cyanophenyl)-N-(3,5-dimethylphenyl)-2-[formyl(methyl)amino]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-cyanophenyl)-N-(3,5-dimethylphenyl)-2-[formyl(methyl)amino]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(4-cyanophenyl)-N-(3,5-dimethylphenyl)-2-[formyl(methyl)amino]-N-methylprop-2-enamide is Cc1cc(C)cc(N(C)C(=O)/C(=C\c2ccc(C#N)cc2)N(C)C=O)c1.
What is the InChIKey of (E)-3-(4-cyanophenyl)-N-(3,5-dimethylphenyl)-2-[formyl(methyl)amino]-N-methylprop-2-enamide?
The InChIKey is BTHJHXFXCBHQFX-UDWIEESQSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-15-9-16(2)11-19(10-15)24(4)21(26)20(23(3)14-25)12-17-5-7-18(13-22)8-6-17/h5-12,14H,1-4H3/b20-12+.
What are the key properties of (E)-3-(4-cyanophenyl)-N-(3,5-dimethylphenyl)-2-[formyl(methyl)amino]-N-methylprop-2-enamide?
(E)-3-(4-cyanophenyl)-N-(3,5-dimethylphenyl)-2-[formyl(methyl)amino]-N-methylprop-2-enamide has a molecular weight of 347.42 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-cyanophenyl)-N-(3,5-dimethylphenyl)-2-[formyl(methyl)amino]-N-methylprop-2-enamide is sourced from PubChem (CID 143246970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).