2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)diazenyl]acetamide

C20H22N4O — CID 91546533

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)diazenyl]acetamide
SMILESCc1ccc(/N=N/C(C(N)=O)C2=NC(C)(C)Cc3ccccc32)cc1
InChIInChI=1S/C20H22N4O/c1-13-8-10-15(11-9-13)23-24-18(19(21)25)17-16-7-5-4-6-14(16)12-20(2,3)22-17/h4-11,18H,12H2,1-3H3,(H2,21,25)/b24-23+
InChIKeyJNYPYTYBIXMVLT-WCWDXBQESA-N
MW334.42 g/mol
LogP3.76
Rot. Bonds4

About 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)diazenyl]acetamide

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)diazenyl]acetamide (PubChem CID 91546533) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)diazenyl]acetamide.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)diazenyl]acetamide
PubChem CID91546533
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)diazenyl]acetamide
SMILESCc1ccc(/N=N/C(C(N)=O)C2=NC(C)(C)Cc3ccccc32)cc1
InChIInChI=1S/C20H22N4O/c1-13-8-10-15(11-9-13)23-24-18(19(21)25)17-16-7-5-4-6-14(16)12-20(2,3)22-17/h4-11,18H,12H2,1-3H3,(H2,21,25)/b24-23+
InChIKeyJNYPYTYBIXMVLT-WCWDXBQESA-N
XLogP3.76
TPSA80.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(3-acetyl-2-aminophenyl)diazenyl]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
CID 91239301
ethyl (2R)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanoate
CID 7453181
(2R)-2-cyano-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(4-methylphenyl)acetamide
CID 6947421
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)hydrazinylidene]acetamide
CID 98513563
(1R)-1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one
CID 7000503
3-(3,3-dimethyl-4H-isoquinolin-1-yl)-2,4-dioxo-4-pyrrolidin-1-ylbutanamide
CID 7319125
2-[2-(4-acetylphenyl)hydrazinyl]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
CID 90994480
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylbutan-1-one
CID 22290602
1,3,3-trimethyl-4H-isoquinoline;hydrochloride
CID 52995067
ethane;1,3,3-trimethyl-4H-isoquinoline
CID 91378568
3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-1-amine
CID 139097110
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile
CID 7322704

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)diazenyl]acetamide?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)diazenyl]acetamide (CID 91546533) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)diazenyl]acetamide.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)diazenyl]acetamide?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)diazenyl]acetamide is Cc1ccc(/N=N/C(C(N)=O)C2=NC(C)(C)Cc3ccccc32)cc1.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)diazenyl]acetamide?
The InChIKey is JNYPYTYBIXMVLT-WCWDXBQESA-N. The full InChI is InChI=1S/C20H22N4O/c1-13-8-10-15(11-9-13)23-24-18(19(21)25)17-16-7-5-4-6-14(16)12-20(2,3)22-17/h4-11,18H,12H2,1-3H3,(H2,21,25)/b24-23+.
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)diazenyl]acetamide?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)diazenyl]acetamide has a molecular weight of 334.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)diazenyl]acetamide is sourced from PubChem (CID 91546533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).