N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-3,4-dimethoxybenzamide

C24H28N2O3 — CID 72507662

IUPACN-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=C(C#N)c2cc(C)cc(C)c2)C(C)(C)C)cc1OC
InChIInChI=1S/C24H28N2O3/c1-15-10-16(2)12-18(11-15)19(14-25)22(24(3,4)5)26-23(27)17-8-9-20(28-6)21(13-17)29-7/h8-13H,1-7H3,(H,26,27)
InChIKeyOXBDNBRYFUBTHL-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.03
Rot. Bonds5

About N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-3,4-dimethoxybenzamide

N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-3,4-dimethoxybenzamide (PubChem CID 72507662) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-3,4-dimethoxybenzamide
PubChem CID72507662
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC NameN-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=C(C#N)c2cc(C)cc(C)c2)C(C)(C)C)cc1OC
InChIInChI=1S/C24H28N2O3/c1-15-10-16(2)12-18(11-15)19(14-25)22(24(3,4)5)26-23(27)17-8-9-20(28-6)21(13-17)29-7/h8-13H,1-7H3,(H,26,27)
InChIKeyOXBDNBRYFUBTHL-UHFFFAOYSA-N
XLogP5.03
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.03
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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Related Compounds

N-(3-cyanopentan-3-yl)-3,4-dimethoxybenzamide
CID 61119027
3-chloro-N-[1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-4-phenylmethoxybenzamide
CID 85142522
3,4-dimethoxy-N-sulfanylbenzamide
CID 71771275
N'-(2,2-dimethylpropanoyl)-3,4-dimethoxybenzohydrazide
CID 873947
N'-[1-(4-cyanophenyl)ethenyl]-3,4-dimethoxybenzohydrazide
CID 2453941
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 885130
3,4-dimethoxy-N-(2-methylbutan-2-yl)benzamide
CID 3297993
(4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate
CID 2715594
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3,4-dimethoxybenzamide
CID 43976692
3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 881520
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3,4-dimethoxybenzamide
CID 15994045
N'-(4-cyanophenyl)sulfonyl-3,4-dimethoxybenzohydrazide
CID 8523714

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-3,4-dimethoxybenzamide (CID 72507662) is N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC(=C(C#N)c2cc(C)cc(C)c2)C(C)(C)C)cc1OC.
What is the InChIKey of N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-3,4-dimethoxybenzamide?
The InChIKey is OXBDNBRYFUBTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-15-10-16(2)12-18(11-15)19(14-25)22(24(3,4)5)26-23(27)17-8-9-20(28-6)21(13-17)29-7/h8-13H,1-7H3,(H,26,27).
What are the key properties of N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-3,4-dimethoxybenzamide?
N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-3,4-dimethoxybenzamide has a molecular weight of 392.50 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 72507662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).