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

C15H16N6O4 — CID 168603764

IUPAC1-(diaminomethylidene)-2-[3-(2-methoxyphenoxy)-5-nitrophenyl]guanidine
SMILESCOc1ccccc1Oc1cc(/N=C(\N)N=C(N)N)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N6O4/c1-24-12-4-2-3-5-13(12)25-11-7-9(6-10(8-11)21(22)23)19-15(18)20-14(16)17/h2-8H,1H3,(H6,16,17,18,19,20)
InChIKeyYDAYTKACFBPESB-UHFFFAOYSA-N
MW344.33 g/mol
LogP1.62
Rot. Bonds5

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

1-(diaminomethylidene)-2-[3-(2-methoxyphenoxy)-5-nitrophenyl]guanidine (PubChem CID 168603764) has the molecular formula C15H16N6O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[3-(2-methoxyphenoxy)-5-nitrophenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[3-(2-methoxyphenoxy)-5-nitrophenyl]guanidine
PubChem CID168603764
Molecular FormulaC15H16N6O4
Molecular Weight344.33 g/mol
Exact Mass344.12
IUPAC Name1-(diaminomethylidene)-2-[3-(2-methoxyphenoxy)-5-nitrophenyl]guanidine
SMILESCOc1ccccc1Oc1cc(/N=C(\N)N=C(N)N)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N6O4/c1-24-12-4-2-3-5-13(12)25-11-7-9(6-10(8-11)21(22)23)19-15(18)20-14(16)17/h2-8H,1H3,(H6,16,17,18,19,20)
InChIKeyYDAYTKACFBPESB-UHFFFAOYSA-N
XLogP1.62
TPSA164.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-methoxyphenoxy)-5-nitrophenyl]guanidine
CID 168603025
1-(diaminomethylidene)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]guanidine
CID 168603863
1-(diaminomethylidene)-2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]guanidine
CID 168604617
1-(diaminomethylidene)-2-[3-nitro-5-(1-pyridin-3-ylethylideneamino)oxyphenyl]guanidine
CID 168604130
3-(2,6-dimethoxyphenoxy)-5-nitroaniline
CID 80865638
1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine
CID 168603187
1-(diaminomethylidene)-2-[2-(4-methoxyphenoxy)phenyl]guanidine
CID 168602521
2-chloro-N'-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]ethanimidamide
CID 169366838
2-chloro-N'-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]ethanimidamide
CID 169367607
1-(diaminomethylidene)-2-(5-methoxy-2-methyl-4-nitrophenyl)guanidine
CID 168602780
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide
CID 19474688
3,5-bis(2-methoxy-4-nitrophenoxy)aniline
CID 87090189

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[3-(2-methoxyphenoxy)-5-nitrophenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[3-(2-methoxyphenoxy)-5-nitrophenyl]guanidine (CID 168603764) is 1-(diaminomethylidene)-2-[3-(2-methoxyphenoxy)-5-nitrophenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[3-(2-methoxyphenoxy)-5-nitrophenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[3-(2-methoxyphenoxy)-5-nitrophenyl]guanidine is COc1ccccc1Oc1cc(/N=C(\N)N=C(N)N)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(diaminomethylidene)-2-[3-(2-methoxyphenoxy)-5-nitrophenyl]guanidine?
The InChIKey is YDAYTKACFBPESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O4/c1-24-12-4-2-3-5-13(12)25-11-7-9(6-10(8-11)21(22)23)19-15(18)20-14(16)17/h2-8H,1H3,(H6,16,17,18,19,20).
What are the key properties of 1-(diaminomethylidene)-2-[3-(2-methoxyphenoxy)-5-nitrophenyl]guanidine?
1-(diaminomethylidene)-2-[3-(2-methoxyphenoxy)-5-nitrophenyl]guanidine has a molecular weight of 344.33 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[3-(2-methoxyphenoxy)-5-nitrophenyl]guanidine is sourced from PubChem (CID 168603764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).