4-[3,5-bis(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide

C27H24N6O3 — CID 139902623

IUPAC4-[3,5-bis(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(Oc3ccc(/C(N)=N/[H])cc3)cc(Oc3ccc(/C(N)=N/[H])cc3)c2)cc1
InChIInChI=1S/C27H24N6O3/c28-25(29)16-1-7-19(8-2-16)34-22-13-23(35-20-9-3-17(4-10-20)26(30)31)15-24(14-22)36-21-11-5-18(6-12-21)27(32)33/h1-15H,(H3,28,29)(H3,30,31)(H3,32,33)
InChIKeyFJZLYGDCIBSPGQ-UHFFFAOYSA-N
MW480.53 g/mol
LogP4.92
Rot. Bonds9

About 4-[3,5-bis(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide

4-[3,5-bis(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide (PubChem CID 139902623) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is 4-[3,5-bis(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3,5-bis(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide
PubChem CID139902623
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name4-[3,5-bis(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(Oc3ccc(/C(N)=N/[H])cc3)cc(Oc3ccc(/C(N)=N/[H])cc3)c2)cc1
InChIInChI=1S/C27H24N6O3/c28-25(29)16-1-7-19(8-2-16)34-22-13-23(35-20-9-3-17(4-10-20)26(30)31)15-24(14-22)36-21-11-5-18(6-12-21)27(32)33/h1-15H,(H3,28,29)(H3,30,31)(H3,32,33)
InChIKeyFJZLYGDCIBSPGQ-UHFFFAOYSA-N
XLogP4.92
TPSA177.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 54.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[3,5-bis(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide?
The IUPAC name of 4-[3,5-bis(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide (CID 139902623) is 4-[3,5-bis(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[3,5-bis(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide?
The canonical SMILES for 4-[3,5-bis(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Oc2cc(Oc3ccc(/C(N)=N/[H])cc3)cc(Oc3ccc(/C(N)=N/[H])cc3)c2)cc1.
What is the InChIKey of 4-[3,5-bis(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide?
The InChIKey is FJZLYGDCIBSPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3/c28-25(29)16-1-7-19(8-2-16)34-22-13-23(35-20-9-3-17(4-10-20)26(30)31)15-24(14-22)36-21-11-5-18(6-12-21)27(32)33/h1-15H,(H3,28,29)(H3,30,31)(H3,32,33).
What are the key properties of 4-[3,5-bis(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide?
4-[3,5-bis(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide has a molecular weight of 480.53 g/mol, XLogP of 4.92, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide is sourced from PubChem (CID 139902623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).