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

C30H30N6O3 — CID 54039220

IUPAC3-[[3,5-bis[(3-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(OCc2cc(COc3cccc(/C(N)=N/[H])c3)cc(COc3cccc(/C(N)=N/[H])c3)c2)c1
InChIInChI=1S/C30H30N6O3/c31-28(32)22-4-1-7-25(13-22)37-16-19-10-20(17-38-26-8-2-5-23(14-26)29(33)34)12-21(11-19)18-39-27-9-3-6-24(15-27)30(35)36/h1-15H,16-18H2,(H3,31,32)(H3,33,34)(H3,35,36)
InChIKeyLLDOKDCPNKKICR-UHFFFAOYSA-N
MW522.61 g/mol
LogP4.28
Rot. Bonds12

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

3-[[3,5-bis[(3-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide (PubChem CID 54039220) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is 3-[[3,5-bis[(3-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[3,5-bis[(3-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide
PubChem CID54039220
Molecular FormulaC30H30N6O3
Molecular Weight522.61 g/mol
Exact Mass522.24
IUPAC Name3-[[3,5-bis[(3-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(OCc2cc(COc3cccc(/C(N)=N/[H])c3)cc(COc3cccc(/C(N)=N/[H])c3)c2)c1
InChIInChI=1S/C30H30N6O3/c31-28(32)22-4-1-7-25(13-22)37-16-19-10-20(17-38-26-8-2-5-23(14-26)29(33)34)12-21(11-19)18-39-27-9-3-6-24(15-27)30(35)36/h1-15H,16-18H2,(H3,31,32)(H3,33,34)(H3,35,36)
InChIKeyLLDOKDCPNKKICR-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'}

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Related Compounds

Pentamidine
CID 4735
Hexamidine
CID 65130
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
alpha,alpha'-Di(amidinophenoxy)-p-xylene
CID 3000497
4-[[2-[(4-Carbamimidoylphenoxy)methyl]phenyl]methoxy]benzamidine
CID 3010932
3-Amidinobenzyl phenyl ether
CID 12222233
3-[(4-Carbamimidoylphenyl)methoxy]benzamidine
CID 12222262
Pentamidine hydrochloride
CID 12314068

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis[(3-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide?
The IUPAC name of 3-[[3,5-bis[(3-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide (CID 54039220) is 3-[[3,5-bis[(3-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide.
What is the SMILES notation for 3-[[3,5-bis[(3-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide?
The canonical SMILES for 3-[[3,5-bis[(3-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide is [H]/N=C(\N)c1cccc(OCc2cc(COc3cccc(/C(N)=N/[H])c3)cc(COc3cccc(/C(N)=N/[H])c3)c2)c1.
What is the InChIKey of 3-[[3,5-bis[(3-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide?
The InChIKey is LLDOKDCPNKKICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3/c31-28(32)22-4-1-7-25(13-22)37-16-19-10-20(17-38-26-8-2-5-23(14-26)29(33)34)12-21(11-19)18-39-27-9-3-6-24(15-27)30(35)36/h1-15H,16-18H2,(H3,31,32)(H3,33,34)(H3,35,36).
What are the key properties of 3-[[3,5-bis[(3-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide?
3-[[3,5-bis[(3-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 3-[[3,5-bis[(3-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 54039220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).