N-[(E)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,3-benzodioxole-5-carboxamide

C23H24N2O3 — CID 10022411

IUPACN-[(E)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)cc(/C(C#N)=C(\NC(=O)c2ccc3c(c2)OCO3)C(C)(C)C)c1
InChIInChI=1S/C23H24N2O3/c1-14-8-15(2)10-17(9-14)18(12-24)21(23(3,4)5)25-22(26)16-6-7-19-20(11-16)28-13-27-19/h6-11H,13H2,1-5H3,(H,25,26)/b21-18-
InChIKeyHAVGNPPBTYTSQB-UZYVYHOESA-N
MW376.46 g/mol
LogP4.74
Rot. Bonds3

About N-[(E)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,3-benzodioxole-5-carboxamide

N-[(E)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 10022411) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[(E)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID10022411
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC NameN-[(E)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)cc(/C(C#N)=C(\NC(=O)c2ccc3c(c2)OCO3)C(C)(C)C)c1
InChIInChI=1S/C23H24N2O3/c1-14-8-15(2)10-17(9-14)18(12-24)21(23(3,4)5)25-22(26)16-6-7-19-20(11-16)28-13-27-19/h6-11H,13H2,1-5H3,(H,25,26)/b21-18-
InChIKeyHAVGNPPBTYTSQB-UZYVYHOESA-N
XLogP4.74
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,3-benzodioxole-5-carboxamide (CID 10022411) is N-[(E)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,3-benzodioxole-5-carboxamide is Cc1cc(C)cc(/C(C#N)=C(\NC(=O)c2ccc3c(c2)OCO3)C(C)(C)C)c1.
What is the InChIKey of N-[(E)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is HAVGNPPBTYTSQB-UZYVYHOESA-N. The full InChI is InChI=1S/C23H24N2O3/c1-14-8-15(2)10-17(9-14)18(12-24)21(23(3,4)5)25-22(26)16-6-7-19-20(11-16)28-13-27-19/h6-11H,13H2,1-5H3,(H,25,26)/b21-18-.
What are the key properties of N-[(E)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[(E)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 10022411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).