N'-(2-amino-1,2-dicyanoethenyl)-N-(2,5-dimethoxyphenyl)methanimidamide

C13H13N5O2 — CID 3450699

IUPACN'-(2-amino-1,2-dicyanoethenyl)-N-(2,5-dimethoxyphenyl)methanimidamide
SMILESCOc1ccc(OC)c(N/C=N/C(C#N)=C(N)C#N)c1
InChIInChI=1S/C13H13N5O2/c1-19-9-3-4-13(20-2)11(5-9)17-8-18-12(7-15)10(16)6-14/h3-5,8H,16H2,1-2H3,(H,17,18)
InChIKeyVMYGCMRPJQBHBP-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.36
Rot. Bonds5

About N'-(2-amino-1,2-dicyanoethenyl)-N-(2,5-dimethoxyphenyl)methanimidamide

N'-(2-amino-1,2-dicyanoethenyl)-N-(2,5-dimethoxyphenyl)methanimidamide (PubChem CID 3450699) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is N'-(2-amino-1,2-dicyanoethenyl)-N-(2,5-dimethoxyphenyl)methanimidamide.

Molecular Properties

Compound NameN'-(2-amino-1,2-dicyanoethenyl)-N-(2,5-dimethoxyphenyl)methanimidamide
PubChem CID3450699
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC NameN'-(2-amino-1,2-dicyanoethenyl)-N-(2,5-dimethoxyphenyl)methanimidamide
SMILESCOc1ccc(OC)c(N/C=N/C(C#N)=C(N)C#N)c1
InChIInChI=1S/C13H13N5O2/c1-19-9-3-4-13(20-2)11(5-9)17-8-18-12(7-15)10(16)6-14/h3-5,8H,16H2,1-2H3,(H,17,18)
InChIKeyVMYGCMRPJQBHBP-UHFFFAOYSA-N
XLogP1.36
TPSA116.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-amino-3-[(3-methoxyphenyl)methylideneamino]but-2-enedinitrile
CID 70420350
(2,5-dimethoxyphenyl)cyanamide
CID 54806316
(Z)-2-(2,5-dimethoxyphenyl)but-2-enenitrile
CID 82076703
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858177
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828446
(Z)-N-tert-butyl-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
CID 108837727
(E)-1-(2,5-dimethoxyanilino)-4,4-dimethylpent-1-en-3-one
CID 2188681
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
CID 108818475
1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine
CID 111023982
methyl 2-(2,5-dimethoxyanilino)propanoate
CID 54941046
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,5-dimethoxyanilino)prop-2-enenitrile
CID 3480544
2-(2,5-dimethoxyphenyl)-3-methylbut-2-enenitrile
CID 82078956

Frequently Asked Questions

What is the IUPAC name of N'-(2-amino-1,2-dicyanoethenyl)-N-(2,5-dimethoxyphenyl)methanimidamide?
The IUPAC name of N'-(2-amino-1,2-dicyanoethenyl)-N-(2,5-dimethoxyphenyl)methanimidamide (CID 3450699) is N'-(2-amino-1,2-dicyanoethenyl)-N-(2,5-dimethoxyphenyl)methanimidamide.
What is the SMILES notation for N'-(2-amino-1,2-dicyanoethenyl)-N-(2,5-dimethoxyphenyl)methanimidamide?
The canonical SMILES for N'-(2-amino-1,2-dicyanoethenyl)-N-(2,5-dimethoxyphenyl)methanimidamide is COc1ccc(OC)c(N/C=N/C(C#N)=C(N)C#N)c1.
What is the InChIKey of N'-(2-amino-1,2-dicyanoethenyl)-N-(2,5-dimethoxyphenyl)methanimidamide?
The InChIKey is VMYGCMRPJQBHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-19-9-3-4-13(20-2)11(5-9)17-8-18-12(7-15)10(16)6-14/h3-5,8H,16H2,1-2H3,(H,17,18).
What are the key properties of N'-(2-amino-1,2-dicyanoethenyl)-N-(2,5-dimethoxyphenyl)methanimidamide?
N'-(2-amino-1,2-dicyanoethenyl)-N-(2,5-dimethoxyphenyl)methanimidamide has a molecular weight of 271.28 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-amino-1,2-dicyanoethenyl)-N-(2,5-dimethoxyphenyl)methanimidamide is sourced from PubChem (CID 3450699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).