1-(diaminomethylidene)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]guanidine

C16H18N6O3 — CID 168603863

IUPAC1-(diaminomethylidene)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]guanidine
SMILESCc1ccc(C)c(Oc2cc(/N=C(\N)N=C(N)N)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H18N6O3/c1-9-3-4-10(2)14(5-9)25-13-7-11(6-12(8-13)22(23)24)20-16(19)21-15(17)18/h3-8H,1-2H3,(H6,17,18,19,20,21)
InChIKeyVTDAXDCXBJFWQG-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.22
Rot. Bonds4

About 1-(diaminomethylidene)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]guanidine

1-(diaminomethylidene)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]guanidine (PubChem CID 168603863) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]guanidine
PubChem CID168603863
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC Name1-(diaminomethylidene)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]guanidine
SMILESCc1ccc(C)c(Oc2cc(/N=C(\N)N=C(N)N)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H18N6O3/c1-9-3-4-10(2)14(5-9)25-13-7-11(6-12(8-13)22(23)24)20-16(19)21-15(17)18/h3-8H,1-2H3,(H6,17,18,19,20,21)
InChIKeyVTDAXDCXBJFWQG-UHFFFAOYSA-N
XLogP2.22
TPSA155.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(diaminomethylidene)-2-[3-(2-methoxyphenoxy)-5-nitrophenyl]guanidine
CID 168603764
1-(diaminomethylidene)-2-[3-(4-methoxyphenoxy)-5-nitrophenyl]guanidine
CID 168603025
2-chloro-N'-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]ethanimidamide
CID 169367607
1-(diaminomethylidene)-2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]guanidine
CID 168604617
1,4-dimethyl-2-(4-nitrophenoxy)benzene
CID 22164458
2-chloro-N'-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]ethanimidamide
CID 169366838
1-(diaminomethylidene)-2-[3-nitro-5-(1-pyridin-3-ylethylideneamino)oxyphenyl]guanidine
CID 168604130
1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine
CID 168603187
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide
CID 19474042
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methylpyrazol-1-yl)acetamide
CID 19522853
1-(3-fluoro-5-nitrophenoxy)-2,4-dimethylbenzene
CID 80752885
2-(2-bromo-6-methyl-4-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168601595

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]guanidine (CID 168603863) is 1-(diaminomethylidene)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]guanidine is Cc1ccc(C)c(Oc2cc(/N=C(\N)N=C(N)N)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-(diaminomethylidene)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]guanidine?
The InChIKey is VTDAXDCXBJFWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3/c1-9-3-4-10(2)14(5-9)25-13-7-11(6-12(8-13)22(23)24)20-16(19)21-15(17)18/h3-8H,1-2H3,(H6,17,18,19,20,21).
What are the key properties of 1-(diaminomethylidene)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]guanidine?
1-(diaminomethylidene)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]guanidine has a molecular weight of 342.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]guanidine is sourced from PubChem (CID 168603863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).