1-(diaminomethylidene)-2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)guanidine

C13H18N6O — CID 168604049

IUPAC1-(diaminomethylidene)-2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)guanidine
SMILESCC1(C)C(=O)NCc2cc(/N=C(\N)N=C(N)N)ccc21
InChIInChI=1S/C13H18N6O/c1-13(2)9-4-3-8(18-12(16)19-11(14)15)5-7(9)6-17-10(13)20/h3-5H,6H2,1-2H3,(H,17,20)(H6,14,15,16,18,19)
InChIKeyLMJSDPBBKQRVTH-UHFFFAOYSA-N
MW274.33 g/mol
LogP-0.19
Rot. Bonds1

About 1-(diaminomethylidene)-2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)guanidine

1-(diaminomethylidene)-2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)guanidine (PubChem CID 168604049) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)guanidine
PubChem CID168604049
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name1-(diaminomethylidene)-2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)guanidine
SMILESCC1(C)C(=O)NCc2cc(/N=C(\N)N=C(N)N)ccc21
InChIInChI=1S/C13H18N6O/c1-13(2)9-4-3-8(18-12(16)19-11(14)15)5-7(9)6-17-10(13)20/h3-5H,6H2,1-2H3,(H,17,20)(H6,14,15,16,18,19)
InChIKeyLMJSDPBBKQRVTH-UHFFFAOYSA-N
XLogP-0.19
TPSA131.88 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)guanidine (CID 168604049) is 1-(diaminomethylidene)-2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)guanidine is CC1(C)C(=O)NCc2cc(/N=C(\N)N=C(N)N)ccc21.
What is the InChIKey of 1-(diaminomethylidene)-2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)guanidine?
The InChIKey is LMJSDPBBKQRVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c1-13(2)9-4-3-8(18-12(16)19-11(14)15)5-7(9)6-17-10(13)20/h3-5H,6H2,1-2H3,(H,17,20)(H6,14,15,16,18,19).
What are the key properties of 1-(diaminomethylidene)-2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)guanidine?
1-(diaminomethylidene)-2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)guanidine has a molecular weight of 274.33 g/mol, XLogP of -0.19, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-7-yl)guanidine is sourced from PubChem (CID 168604049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).