2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine

C23H32N8O4 — CID 21195025

IUPAC2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine
SMILESCOc1ccc(/C=N/N=C(N)N)cc1OCCCCCOc1cc(/C=N/N=C(N)N)ccc1OC
InChIInChI=1S/C23H32N8O4/c1-32-18-8-6-16(14-28-30-22(24)25)12-20(18)34-10-4-3-5-11-35-21-13-17(7-9-19(21)33-2)15-29-31-23(26)27/h6-9,12-15H,3-5,10-11H2,1-2H3,(H4,24,25,30)(H4,26,27,31)/b28-14+,29-15+
InChIKeyHCXQJEDVHIWQCS-RABJZLPGSA-N
MW484.56 g/mol
LogP1.55
Rot. Bonds14

About 2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine

2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine (PubChem CID 21195025) has the molecular formula C23H32N8O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine
PubChem CID21195025
Molecular FormulaC23H32N8O4
Molecular Weight484.56 g/mol
Exact Mass484.25
IUPAC Name2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine
SMILESCOc1ccc(/C=N/N=C(N)N)cc1OCCCCCOc1cc(/C=N/N=C(N)N)ccc1OC
InChIInChI=1S/C23H32N8O4/c1-32-18-8-6-16(14-28-30-22(24)25)12-20(18)34-10-4-3-5-11-35-21-13-17(7-9-19(21)33-2)15-29-31-23(26)27/h6-9,12-15H,3-5,10-11H2,1-2H3,(H4,24,25,30)(H4,26,27,31)/b28-14+,29-15+
InChIKeyHCXQJEDVHIWQCS-RABJZLPGSA-N
XLogP1.55
TPSA190.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

2-[(3-methoxy-4-pentoxyphenyl)methylideneamino]guanidine
CID 168590620
2-[(3-ethoxy-4-methoxyphenyl)methylideneamino]guanidine
CID 2716681
2-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]guanidine
CID 112538748
2-[(4-butoxy-3-ethoxyphenyl)methylideneamino]guanidine
CID 168590622
2-[(Z)-(3-bromo-4-nonoxyphenyl)methylideneamino]guanidine
CID 110533498
2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]guanidine
CID 135460252
2-[(3-butoxy-4-methylphenyl)methylideneamino]guanidine
CID 168590671
2-[(4-fluoro-3-methoxyphenyl)methylideneamino]guanidine
CID 168592573
2-[[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]guanidine
CID 168592710
2-[(E)-[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]guanidine
CID 121456701
N-[(3-hexoxy-4-methoxyphenyl)methylidene]hydroxylamine
CID 20986617
2-[[3-[(dimethylamino)methyl]-4-methoxyphenyl]methylideneamino]guanidine
CID 168592187

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine (CID 21195025) is 2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine is COc1ccc(/C=N/N=C(N)N)cc1OCCCCCOc1cc(/C=N/N=C(N)N)ccc1OC.
What is the InChIKey of 2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine?
The InChIKey is HCXQJEDVHIWQCS-RABJZLPGSA-N. The full InChI is InChI=1S/C23H32N8O4/c1-32-18-8-6-16(14-28-30-22(24)25)12-20(18)34-10-4-3-5-11-35-21-13-17(7-9-19(21)33-2)15-29-31-23(26)27/h6-9,12-15H,3-5,10-11H2,1-2H3,(H4,24,25,30)(H4,26,27,31)/b28-14+,29-15+.
What are the key properties of 2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine?
2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine has a molecular weight of 484.56 g/mol, XLogP of 1.55, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine is sourced from PubChem (CID 21195025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).