1-(diaminomethylidene)-2-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]guanidine

C17H16N6O2 — CID 168604612

IUPAC1-(diaminomethylidene)-2-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]guanidine
SMILESCc1ccccc1N1C(=O)c2cccc(/N=C(\N)N=C(N)N)c2C1=O
InChIInChI=1S/C17H16N6O2/c1-9-5-2-3-8-12(9)23-14(24)10-6-4-7-11(13(10)15(23)25)21-17(20)22-16(18)19/h2-8H,1H3,(H6,18,19,20,21,22)
InChIKeyTYTQWXQQUZTQAG-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.02
Rot. Bonds2

About 1-(diaminomethylidene)-2-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]guanidine

1-(diaminomethylidene)-2-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]guanidine (PubChem CID 168604612) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]guanidine
PubChem CID168604612
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name1-(diaminomethylidene)-2-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]guanidine
SMILESCc1ccccc1N1C(=O)c2cccc(/N=C(\N)N=C(N)N)c2C1=O
InChIInChI=1S/C17H16N6O2/c1-9-5-2-3-8-12(9)23-14(24)10-6-4-7-11(13(10)15(23)25)21-17(20)22-16(18)19/h2-8H,1H3,(H6,18,19,20,21,22)
InChIKeyTYTQWXQQUZTQAG-UHFFFAOYSA-N
XLogP1.02
TPSA140.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.02
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]acetic acid
CID 168602060
1-(diaminomethylidene)-2-(2-methylphenyl)guanidine
CID 7155
4-bromo-2-(2-methylphenyl)isoindole-1,3-dione
CID 169336941
1-(diaminomethylidene)-2-(9,10-dioxoanthracen-1-yl)guanidine
CID 168606063
1-(diaminomethylidene)-2-(2-methylphenyl)guanidine;isocyanic acid
CID 176527766
1-(diaminomethylidene)-2-(2,3-dimethylphenyl)guanidine
CID 2730206
N-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]formamide
CID 168652528
1-(diaminomethylidene)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]guanidine
CID 168603417
4,5-dimethoxy-2-(2-methylphenyl)isoindole-1,3-dione
CID 832150
4-methyl-2-phenylisoindole-1,3-dione
CID 12746962
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(2-methylphenyl)isoindole-1,3-dione
CID 168558302
2-cyano-N-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]acetamide
CID 168522994

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]guanidine (CID 168604612) is 1-(diaminomethylidene)-2-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]guanidine is Cc1ccccc1N1C(=O)c2cccc(/N=C(\N)N=C(N)N)c2C1=O.
What is the InChIKey of 1-(diaminomethylidene)-2-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]guanidine?
The InChIKey is TYTQWXQQUZTQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-9-5-2-3-8-12(9)23-14(24)10-6-4-7-11(13(10)15(23)25)21-17(20)22-16(18)19/h2-8H,1H3,(H6,18,19,20,21,22).
What are the key properties of 1-(diaminomethylidene)-2-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]guanidine?
1-(diaminomethylidene)-2-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]guanidine has a molecular weight of 336.36 g/mol, XLogP of 1.02, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]guanidine is sourced from PubChem (CID 168604612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).