2-(4-cyano-3-ethoxyphenyl)-1-(diaminomethylidene)guanidine

C11H14N6O — CID 168603465

IUPAC2-(4-cyano-3-ethoxyphenyl)-1-(diaminomethylidene)guanidine
SMILESCCOc1cc(/N=C(\N)N=C(N)N)ccc1C#N
InChIInChI=1S/C11H14N6O/c1-2-18-9-5-8(4-3-7(9)6-12)16-11(15)17-10(13)14/h3-5H,2H2,1H3,(H6,13,14,15,16,17)
InChIKeyCYFATOUCUADWJD-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.18
Rot. Bonds3

About 2-(4-cyano-3-ethoxyphenyl)-1-(diaminomethylidene)guanidine

2-(4-cyano-3-ethoxyphenyl)-1-(diaminomethylidene)guanidine (PubChem CID 168603465) has the molecular formula C11H14N6O and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-(4-cyano-3-ethoxyphenyl)-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-(4-cyano-3-ethoxyphenyl)-1-(diaminomethylidene)guanidine
PubChem CID168603465
Molecular FormulaC11H14N6O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name2-(4-cyano-3-ethoxyphenyl)-1-(diaminomethylidene)guanidine
SMILESCCOc1cc(/N=C(\N)N=C(N)N)ccc1C#N
InChIInChI=1S/C11H14N6O/c1-2-18-9-5-8(4-3-7(9)6-12)16-11(15)17-10(13)14/h3-5H,2H2,1H3,(H6,13,14,15,16,17)
InChIKeyCYFATOUCUADWJD-UHFFFAOYSA-N
XLogP0.18
TPSA135.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-4-isocyanatobenzonitrile
CID 169353655
1-(diaminomethylidene)-2-(4-ethoxyphenyl)guanidine
CID 29671
4-chloro-2-ethoxybenzonitrile
CID 22721189
1-(diaminomethylidene)-2-(2,5-diethoxyphenyl)guanidine
CID 22062731
4-cyano-3-ethoxybenzenesulfonamide
CID 5021737
2-(diethoxyphosphorylmethoxy)-4-nitrosobenzonitrile
CID 89108907
2-[3-(cyanomethoxy)phenyl]-1-(diaminomethylidene)guanidine
CID 168604167
2-ethoxy-4-methylsulfonylbenzonitrile
CID 59169927
2-chloro-N'-(2-cyano-4,5-diethoxyphenyl)ethanimidamide
CID 169369665
4-cyano-3-ethoxybenzenesulfonyl chloride
CID 55280879
ethyl 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]acetate
CID 168605980
1-(diaminomethylidene)-2-(3,5-dimethoxyphenyl)guanidine
CID 2730282

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-3-ethoxyphenyl)-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-(4-cyano-3-ethoxyphenyl)-1-(diaminomethylidene)guanidine (CID 168603465) is 2-(4-cyano-3-ethoxyphenyl)-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-(4-cyano-3-ethoxyphenyl)-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-(4-cyano-3-ethoxyphenyl)-1-(diaminomethylidene)guanidine is CCOc1cc(/N=C(\N)N=C(N)N)ccc1C#N.
What is the InChIKey of 2-(4-cyano-3-ethoxyphenyl)-1-(diaminomethylidene)guanidine?
The InChIKey is CYFATOUCUADWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O/c1-2-18-9-5-8(4-3-7(9)6-12)16-11(15)17-10(13)14/h3-5H,2H2,1H3,(H6,13,14,15,16,17).
What are the key properties of 2-(4-cyano-3-ethoxyphenyl)-1-(diaminomethylidene)guanidine?
2-(4-cyano-3-ethoxyphenyl)-1-(diaminomethylidene)guanidine has a molecular weight of 246.27 g/mol, XLogP of 0.18, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-3-ethoxyphenyl)-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168603465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).