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

C20H22N4O — CID 98513563

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)hydrazinylidene]acetamide
SMILESCc1ccc(NN=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/h4-11,23H,12H2,1-3H3,(H2,21,25)
InChIKeySPMGOWGIPXROHO-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.07
Rot. Bonds4

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

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)hydrazinylidene]acetamide (PubChem CID 98513563) 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)hydrazinylidene]acetamide.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)hydrazinylidene]acetamide
PubChem CID98513563
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)hydrazinylidene]acetamide
SMILESCc1ccc(NN=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/h4-11,23H,12H2,1-3H3,(H2,21,25)
InChIKeySPMGOWGIPXROHO-UHFFFAOYSA-N
XLogP3.07
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)hydrazinylidene]acetamide?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)hydrazinylidene]acetamide (CID 98513563) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)hydrazinylidene]acetamide.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)hydrazinylidene]acetamide?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)hydrazinylidene]acetamide is Cc1ccc(NN=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)hydrazinylidene]acetamide?
The InChIKey is SPMGOWGIPXROHO-UHFFFAOYSA-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/h4-11,23H,12H2,1-3H3,(H2,21,25).
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)hydrazinylidene]acetamide?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-[(4-methylphenyl)hydrazinylidene]acetamide has a molecular weight of 334.42 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 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)hydrazinylidene]acetamide is sourced from PubChem (CID 98513563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).