1-(diaminomethylidene)-2-[3-(4-methoxyphenoxy)-5-nitrophenyl]guanidine

C15H16N6O4 — CID 168603025

IUPAC1-(diaminomethylidene)-2-[3-(4-methoxyphenoxy)-5-nitrophenyl]guanidine
SMILESCOc1ccc(Oc2cc(/N=C(\N)N=C(N)N)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H16N6O4/c1-24-11-2-4-12(5-3-11)25-13-7-9(6-10(8-13)21(22)23)19-15(18)20-14(16)17/h2-8H,1H3,(H6,16,17,18,19,20)
InChIKeyDJXGSQDKQWDVNX-UHFFFAOYSA-N
MW344.33 g/mol
LogP1.62
Rot. Bonds5

About 1-(diaminomethylidene)-2-[3-(4-methoxyphenoxy)-5-nitrophenyl]guanidine

1-(diaminomethylidene)-2-[3-(4-methoxyphenoxy)-5-nitrophenyl]guanidine (PubChem CID 168603025) has the molecular formula C15H16N6O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[3-(4-methoxyphenoxy)-5-nitrophenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[3-(4-methoxyphenoxy)-5-nitrophenyl]guanidine
PubChem CID168603025
Molecular FormulaC15H16N6O4
Molecular Weight344.33 g/mol
Exact Mass344.12
IUPAC Name1-(diaminomethylidene)-2-[3-(4-methoxyphenoxy)-5-nitrophenyl]guanidine
SMILESCOc1ccc(Oc2cc(/N=C(\N)N=C(N)N)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H16N6O4/c1-24-11-2-4-12(5-3-11)25-13-7-9(6-10(8-13)21(22)23)19-15(18)20-14(16)17/h2-8H,1H3,(H6,16,17,18,19,20)
InChIKeyDJXGSQDKQWDVNX-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-(2-methoxyphenoxy)-5-nitrophenyl]guanidine
CID 168603764
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
1-(4-methoxyphenoxy)-3-nitro-5-(trifluoromethyl)benzene
CID 155317218
1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine
CID 168603187
1-(diaminomethylidene)-2-[2-(4-methoxyphenoxy)phenyl]guanidine
CID 168602521
2-[4-(3-methoxy-5-nitrophenoxy)phenyl]ethanamine
CID 80742831
tert-butyl N-[N'-(3-methoxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 136945281
dimethyl (E)-2-[3-(4-methoxyphenoxy)-5-nitroanilino]but-2-enedioate
CID 168569970
1-(diaminomethylidene)-2-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]guanidine
CID 168602860
1-(diaminomethylidene)-2-[2-(methylamino)-5-nitrophenyl]guanidine
CID 168601619

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[3-(4-methoxyphenoxy)-5-nitrophenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[3-(4-methoxyphenoxy)-5-nitrophenyl]guanidine (CID 168603025) is 1-(diaminomethylidene)-2-[3-(4-methoxyphenoxy)-5-nitrophenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[3-(4-methoxyphenoxy)-5-nitrophenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[3-(4-methoxyphenoxy)-5-nitrophenyl]guanidine is COc1ccc(Oc2cc(/N=C(\N)N=C(N)N)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(diaminomethylidene)-2-[3-(4-methoxyphenoxy)-5-nitrophenyl]guanidine?
The InChIKey is DJXGSQDKQWDVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O4/c1-24-11-2-4-12(5-3-11)25-13-7-9(6-10(8-13)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-(4-methoxyphenoxy)-5-nitrophenyl]guanidine?
1-(diaminomethylidene)-2-[3-(4-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-(4-methoxyphenoxy)-5-nitrophenyl]guanidine is sourced from PubChem (CID 168603025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).