4-[[3,5-bis[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide

C30H30N6O3 — CID 90655724

IUPAC4-[[3,5-bis[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCc2cc(COc3ccc(/C(N)=N/[H])cc3)cc(COc3ccc(/C(N)=N/[H])cc3)c2)cc1
InChIInChI=1S/C30H30N6O3/c31-28(32)22-1-7-25(8-2-22)37-16-19-13-20(17-38-26-9-3-23(4-10-26)29(33)34)15-21(14-19)18-39-27-11-5-24(6-12-27)30(35)36/h1-15H,16-18H2,(H3,31,32)(H3,33,34)(H3,35,36)
InChIKeyMEXFTCPLIHLBSF-UHFFFAOYSA-N
MW522.61 g/mol
LogP4.28
Rot. Bonds12

About 4-[[3,5-bis[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide

4-[[3,5-bis[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide (PubChem CID 90655724) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is 4-[[3,5-bis[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[3,5-bis[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide
PubChem CID90655724
Molecular FormulaC30H30N6O3
Molecular Weight522.61 g/mol
Exact Mass522.24
IUPAC Name4-[[3,5-bis[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCc2cc(COc3ccc(/C(N)=N/[H])cc3)cc(COc3ccc(/C(N)=N/[H])cc3)c2)cc1
InChIInChI=1S/C30H30N6O3/c31-28(32)22-1-7-25(8-2-22)37-16-19-13-20(17-38-26-9-3-23(4-10-26)29(33)34)15-21(14-19)18-39-27-11-5-24(6-12-27)30(35)36/h1-15H,16-18H2,(H3,31,32)(H3,33,34)(H3,35,36)
InChIKeyMEXFTCPLIHLBSF-UHFFFAOYSA-N
XLogP4.28
TPSA177.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 54.28
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)methyl]phenyl]methoxy]benzenecarboximidamide with MolForge

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

Launch Full Analysis

Related Compounds

Pentamidine
CID 4735
Hexamidine
CID 65130
Propamidine
CID 64949
Propamidine dihydrochloride
CID 80467
Pentamidine dihydrochloride
CID 10431865
4,4'-[heptane-1,7-Diylbis(Oxy)]dibenzenecarboximidamide
CID 9929221
Biil 260
CID 9956189
Benzimidamide, 6c
CID 70702042
Benzimidamide, 6d
CID 70702043
4-[[(1R,2R)-2-[(4-carbamimidoylphenoxy)methyl]cyclopropyl]methoxy]benzamidine
CID 480179
4,4'-(1,4-Butanediylbis(oxy))bis-benzenecarboximidamide
CID 129419
4-[6-(4-Carbamimidoylphenoxy)hexoxy]-3-iodobenzenecarboximidamide
CID 411406

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide?
The IUPAC name of 4-[[3,5-bis[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide (CID 90655724) is 4-[[3,5-bis[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[[3,5-bis[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide?
The canonical SMILES for 4-[[3,5-bis[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCc2cc(COc3ccc(/C(N)=N/[H])cc3)cc(COc3ccc(/C(N)=N/[H])cc3)c2)cc1.
What is the InChIKey of 4-[[3,5-bis[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide?
The InChIKey is MEXFTCPLIHLBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3/c31-28(32)22-1-7-25(8-2-22)37-16-19-13-20(17-38-26-9-3-23(4-10-26)29(33)34)15-21(14-19)18-39-27-11-5-24(6-12-27)30(35)36/h1-15H,16-18H2,(H3,31,32)(H3,33,34)(H3,35,36).
What are the key properties of 4-[[3,5-bis[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide?
4-[[3,5-bis[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide has a molecular weight of 522.61 g/mol, XLogP of 4.28, 12 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)methyl]phenyl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 90655724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).