N-cyano-N'-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)ethanimidamide

C19H21N3O2 — CID 110191245

IUPACN-cyano-N'-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)ethanimidamide
SMILESCOc1ccc(C/N=C(/Cc2ccc(C)cc2)NC#N)cc1OC
InChIInChI=1S/C19H21N3O2/c1-14-4-6-15(7-5-14)11-19(22-13-20)21-12-16-8-9-17(23-2)18(10-16)24-3/h4-10H,11-12H2,1-3H3,(H,21,22)
InChIKeyWTZURGXNDCJJHM-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.22
Rot. Bonds6

About N-cyano-N'-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)ethanimidamide

N-cyano-N'-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)ethanimidamide (PubChem CID 110191245) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-cyano-N'-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)ethanimidamide.

Molecular Properties

Compound NameN-cyano-N'-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)ethanimidamide
PubChem CID110191245
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC NameN-cyano-N'-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)ethanimidamide
SMILESCOc1ccc(C/N=C(/Cc2ccc(C)cc2)NC#N)cc1OC
InChIInChI=1S/C19H21N3O2/c1-14-4-6-15(7-5-14)11-19(22-13-20)21-12-16-8-9-17(23-2)18(10-16)24-3/h4-10H,11-12H2,1-3H3,(H,21,22)
InChIKeyWTZURGXNDCJJHM-UHFFFAOYSA-N
XLogP3.22
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine;hydroiodide
CID 111032661
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111088338
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108984830
2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111049662
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111809128
1-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111823469
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243541
N-cyano-N'-[(3-methylphenyl)methyl]ethanimidamide
CID 10219732
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111095641
1-cyano-2-[(4-methoxyphenyl)methyl]guanidine
CID 71332508
2-[(4-ethoxy-3-methoxyphenyl)methyl]guanidine
CID 110893217
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111030900

Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)ethanimidamide?
The IUPAC name of N-cyano-N'-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)ethanimidamide (CID 110191245) is N-cyano-N'-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)ethanimidamide.
What is the SMILES notation for N-cyano-N'-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)ethanimidamide?
The canonical SMILES for N-cyano-N'-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)ethanimidamide is COc1ccc(C/N=C(/Cc2ccc(C)cc2)NC#N)cc1OC.
What is the InChIKey of N-cyano-N'-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)ethanimidamide?
The InChIKey is WTZURGXNDCJJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-14-4-6-15(7-5-14)11-19(22-13-20)21-12-16-8-9-17(23-2)18(10-16)24-3/h4-10H,11-12H2,1-3H3,(H,21,22).
What are the key properties of N-cyano-N'-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)ethanimidamide?
N-cyano-N'-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)ethanimidamide has a molecular weight of 323.40 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)ethanimidamide is sourced from PubChem (CID 110191245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).