1,3-bis[(E)-(2-ethoxyphenyl)methylideneamino]-2-[(Z)-(2-ethoxyphenyl)methylideneamino]guanidine

C28H32N6O3 — CID 54599024

IUPAC1,3-bis[(E)-(2-ethoxyphenyl)methylideneamino]-2-[(Z)-(2-ethoxyphenyl)methylideneamino]guanidine
SMILESCCOc1ccccc1/C=N\N=C(N/N=C/c1ccccc1OCC)N/N=C/c1ccccc1OCC
InChIInChI=1S/C28H32N6O3/c1-4-35-25-16-10-7-13-22(25)19-29-32-28(33-30-20-23-14-8-11-17-26(23)36-5-2)34-31-21-24-15-9-12-18-27(24)37-6-3/h7-21H,4-6H2,1-3H3,(H2,32,33,34)/b29-19-,30-20+,31-21+
InChIKeyGPCZJBXGTLTMBP-QYGJAIEKSA-N
MW500.60 g/mol
LogP4.82
Rot. Bonds12

About 1,3-bis[(E)-(2-ethoxyphenyl)methylideneamino]-2-[(Z)-(2-ethoxyphenyl)methylideneamino]guanidine

1,3-bis[(E)-(2-ethoxyphenyl)methylideneamino]-2-[(Z)-(2-ethoxyphenyl)methylideneamino]guanidine (PubChem CID 54599024) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 1,3-bis[(E)-(2-ethoxyphenyl)methylideneamino]-2-[(Z)-(2-ethoxyphenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name1,3-bis[(E)-(2-ethoxyphenyl)methylideneamino]-2-[(Z)-(2-ethoxyphenyl)methylideneamino]guanidine
PubChem CID54599024
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Name1,3-bis[(E)-(2-ethoxyphenyl)methylideneamino]-2-[(Z)-(2-ethoxyphenyl)methylideneamino]guanidine
SMILESCCOc1ccccc1/C=N\N=C(N/N=C/c1ccccc1OCC)N/N=C/c1ccccc1OCC
InChIInChI=1S/C28H32N6O3/c1-4-35-25-16-10-7-13-22(25)19-29-32-28(33-30-20-23-14-8-11-17-26(23)36-5-2)34-31-21-24-15-9-12-18-27(24)37-6-3/h7-21H,4-6H2,1-3H3,(H2,32,33,34)/b29-19-,30-20+,31-21+
InChIKeyGPCZJBXGTLTMBP-QYGJAIEKSA-N
XLogP4.82
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1,3-bis[(E)-(2-ethoxyphenyl)methylideneamino]-2-[(Z)-(2-ethoxyphenyl)methylideneamino]guanidine?
The IUPAC name of 1,3-bis[(E)-(2-ethoxyphenyl)methylideneamino]-2-[(Z)-(2-ethoxyphenyl)methylideneamino]guanidine (CID 54599024) is 1,3-bis[(E)-(2-ethoxyphenyl)methylideneamino]-2-[(Z)-(2-ethoxyphenyl)methylideneamino]guanidine.
What is the SMILES notation for 1,3-bis[(E)-(2-ethoxyphenyl)methylideneamino]-2-[(Z)-(2-ethoxyphenyl)methylideneamino]guanidine?
The canonical SMILES for 1,3-bis[(E)-(2-ethoxyphenyl)methylideneamino]-2-[(Z)-(2-ethoxyphenyl)methylideneamino]guanidine is CCOc1ccccc1/C=N\N=C(N/N=C/c1ccccc1OCC)N/N=C/c1ccccc1OCC.
What is the InChIKey of 1,3-bis[(E)-(2-ethoxyphenyl)methylideneamino]-2-[(Z)-(2-ethoxyphenyl)methylideneamino]guanidine?
The InChIKey is GPCZJBXGTLTMBP-QYGJAIEKSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-4-35-25-16-10-7-13-22(25)19-29-32-28(33-30-20-23-14-8-11-17-26(23)36-5-2)34-31-21-24-15-9-12-18-27(24)37-6-3/h7-21H,4-6H2,1-3H3,(H2,32,33,34)/b29-19-,30-20+,31-21+.
What are the key properties of 1,3-bis[(E)-(2-ethoxyphenyl)methylideneamino]-2-[(Z)-(2-ethoxyphenyl)methylideneamino]guanidine?
1,3-bis[(E)-(2-ethoxyphenyl)methylideneamino]-2-[(Z)-(2-ethoxyphenyl)methylideneamino]guanidine has a molecular weight of 500.60 g/mol, XLogP of 4.82, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(E)-(2-ethoxyphenyl)methylideneamino]-2-[(Z)-(2-ethoxyphenyl)methylideneamino]guanidine is sourced from PubChem (CID 54599024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).