N-[(E)-1-cyano-3,3-dimethyl-1-phenylbut-1-en-2-yl]-2,3-dimethylbenzamide

C22H24N2O — CID 59073059

IUPACN-[(E)-1-cyano-3,3-dimethyl-1-phenylbut-1-en-2-yl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)N/C(=C(/C#N)c2ccccc2)C(C)(C)C)c1C
InChIInChI=1S/C22H24N2O/c1-15-10-9-13-18(16(15)2)21(25)24-20(22(3,4)5)19(14-23)17-11-7-6-8-12-17/h6-13H,1-5H3,(H,24,25)/b20-19-
InChIKeyJSHIVUOQOQZYAI-VXPUYCOJSA-N
MW332.45 g/mol
LogP5.01
Rot. Bonds3

About N-[(E)-1-cyano-3,3-dimethyl-1-phenylbut-1-en-2-yl]-2,3-dimethylbenzamide

N-[(E)-1-cyano-3,3-dimethyl-1-phenylbut-1-en-2-yl]-2,3-dimethylbenzamide (PubChem CID 59073059) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is N-[(E)-1-cyano-3,3-dimethyl-1-phenylbut-1-en-2-yl]-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[(E)-1-cyano-3,3-dimethyl-1-phenylbut-1-en-2-yl]-2,3-dimethylbenzamide
PubChem CID59073059
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC NameN-[(E)-1-cyano-3,3-dimethyl-1-phenylbut-1-en-2-yl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)N/C(=C(/C#N)c2ccccc2)C(C)(C)C)c1C
InChIInChI=1S/C22H24N2O/c1-15-10-9-13-18(16(15)2)21(25)24-20(22(3,4)5)19(14-23)17-11-7-6-8-12-17/h6-13H,1-5H3,(H,24,25)/b20-19-
InChIKeyJSHIVUOQOQZYAI-VXPUYCOJSA-N
XLogP5.01
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-cyano-3,3-dimethyl-1-phenylbut-1-en-2-yl]-2,3-dimethylbenzamide?
The IUPAC name of N-[(E)-1-cyano-3,3-dimethyl-1-phenylbut-1-en-2-yl]-2,3-dimethylbenzamide (CID 59073059) is N-[(E)-1-cyano-3,3-dimethyl-1-phenylbut-1-en-2-yl]-2,3-dimethylbenzamide.
What is the SMILES notation for N-[(E)-1-cyano-3,3-dimethyl-1-phenylbut-1-en-2-yl]-2,3-dimethylbenzamide?
The canonical SMILES for N-[(E)-1-cyano-3,3-dimethyl-1-phenylbut-1-en-2-yl]-2,3-dimethylbenzamide is Cc1cccc(C(=O)N/C(=C(/C#N)c2ccccc2)C(C)(C)C)c1C.
What is the InChIKey of N-[(E)-1-cyano-3,3-dimethyl-1-phenylbut-1-en-2-yl]-2,3-dimethylbenzamide?
The InChIKey is JSHIVUOQOQZYAI-VXPUYCOJSA-N. The full InChI is InChI=1S/C22H24N2O/c1-15-10-9-13-18(16(15)2)21(25)24-20(22(3,4)5)19(14-23)17-11-7-6-8-12-17/h6-13H,1-5H3,(H,24,25)/b20-19-.
What are the key properties of N-[(E)-1-cyano-3,3-dimethyl-1-phenylbut-1-en-2-yl]-2,3-dimethylbenzamide?
N-[(E)-1-cyano-3,3-dimethyl-1-phenylbut-1-en-2-yl]-2,3-dimethylbenzamide has a molecular weight of 332.45 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-cyano-3,3-dimethyl-1-phenylbut-1-en-2-yl]-2,3-dimethylbenzamide is sourced from PubChem (CID 59073059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).