2-[(E)-1-[4-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine

C18H22N8O — CID 6332610

IUPAC2-[(E)-1-[4-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1ccc(Oc2ccc(/C(C)=N/N=C(N)N)cc2)cc1
InChIInChI=1S/C18H22N8O/c1-11(23-25-17(19)20)13-3-7-15(8-4-13)27-16-9-5-14(6-10-16)12(2)24-26-18(21)22/h3-10H,1-2H3,(H4,19,20,25)(H4,21,22,26)/b23-11+,24-12+
InChIKeyIYZZCNSHNSLCKV-ASIDMNOUSA-N
MW366.43 g/mol
LogP1.47
Rot. Bonds6

About 2-[(E)-1-[4-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine

2-[(E)-1-[4-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine (PubChem CID 6332610) has the molecular formula C18H22N8O and a molecular weight of 366.43 g/mol. Its IUPAC name is 2-[(E)-1-[4-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-1-[4-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine
PubChem CID6332610
Molecular FormulaC18H22N8O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC Name2-[(E)-1-[4-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1ccc(Oc2ccc(/C(C)=N/N=C(N)N)cc2)cc1
InChIInChI=1S/C18H22N8O/c1-11(23-25-17(19)20)13-3-7-15(8-4-13)27-16-9-5-14(6-10-16)12(2)24-26-18(21)22/h3-10H,1-2H3,(H4,19,20,25)(H4,21,22,26)/b23-11+,24-12+
InChIKeyIYZZCNSHNSLCKV-ASIDMNOUSA-N
XLogP1.47
TPSA162.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.47
H-Bond Donors ≤ 54
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[4-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine?
The IUPAC name of 2-[(E)-1-[4-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine (CID 6332610) is 2-[(E)-1-[4-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-1-[4-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine?
The canonical SMILES for 2-[(E)-1-[4-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine is C/C(=N\N=C(N)N)c1ccc(Oc2ccc(/C(C)=N/N=C(N)N)cc2)cc1.
What is the InChIKey of 2-[(E)-1-[4-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine?
The InChIKey is IYZZCNSHNSLCKV-ASIDMNOUSA-N. The full InChI is InChI=1S/C18H22N8O/c1-11(23-25-17(19)20)13-3-7-15(8-4-13)27-16-9-5-14(6-10-16)12(2)24-26-18(21)22/h3-10H,1-2H3,(H4,19,20,25)(H4,21,22,26)/b23-11+,24-12+.
What are the key properties of 2-[(E)-1-[4-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine?
2-[(E)-1-[4-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine has a molecular weight of 366.43 g/mol, XLogP of 1.47, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[4-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenoxy]phenyl]ethylideneamino]guanidine is sourced from PubChem (CID 6332610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).