(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide

C22H25N3O — CID 108857644

IUPAC(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCCC(C)c1ccccc1N/C=C(/C#N)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C22H25N3O/c1-5-15(2)19-10-6-7-11-21(19)24-14-18(13-23)22(26)25-20-12-8-9-16(3)17(20)4/h6-12,14-15,24H,5H2,1-4H3,(H,25,26)/b18-14-
InChIKeyIVKPSUDJHVVCNE-JXAWBTAJSA-N
MW347.46 g/mol
LogP5.28
Rot. Bonds6

About (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide

(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (PubChem CID 108857644) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
PubChem CID108857644
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCCC(C)c1ccccc1N/C=C(/C#N)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C22H25N3O/c1-5-15(2)19-10-6-7-11-21(19)24-14-18(13-23)22(26)25-20-12-8-9-16(3)17(20)4/h6-12,14-15,24H,5H2,1-4H3,(H,25,26)/b18-14-
InChIKeyIVKPSUDJHVVCNE-JXAWBTAJSA-N
XLogP5.28
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-butan-2-ylphenyl)-N'-(2,3-dimethylphenyl)oxamide
CID 108515395
methyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851686
(Z)-2-cyano-3-(2-methylanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824639
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826421
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833483
(Z)-3-(4-tert-butylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857574
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108857505
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857823
(Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857338
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-phenylethylamino)prop-2-enamide
CID 108857390
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817279
(Z)-N-butan-2-yl-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108834314

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (CID 108857644) is (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is CCC(C)c1ccccc1N/C=C(/C#N)C(=O)Nc1cccc(C)c1C.
What is the InChIKey of (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The InChIKey is IVKPSUDJHVVCNE-JXAWBTAJSA-N. The full InChI is InChI=1S/C22H25N3O/c1-5-15(2)19-10-6-7-11-21(19)24-14-18(13-23)22(26)25-20-12-8-9-16(3)17(20)4/h6-12,14-15,24H,5H2,1-4H3,(H,25,26)/b18-14-.
What are the key properties of (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide has a molecular weight of 347.46 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 108857644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).