4-[3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide

C27H25N5O3 — CID 171356987

IUPAC4-[3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(Oc3ccc(/C(N)=N/[H])cc3)c2)cc1
InChIInChI=1S/C27H25N5O3/c28-16-17-1-7-20(8-2-17)33-23-13-24(34-21-9-3-18(4-10-21)26(29)30)15-25(14-23)35-22-11-5-19(6-12-22)27(31)32/h1-15H,16,28H2,(H3,29,30)(H3,31,32)
InChIKeyRXXCBUJREGMALF-UHFFFAOYSA-N
MW467.53 g/mol
LogP5.09
Rot. Bonds9

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

4-[3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide (PubChem CID 171356987) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is 4-[3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide
PubChem CID171356987
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC Name4-[3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(Oc3ccc(/C(N)=N/[H])cc3)c2)cc1
InChIInChI=1S/C27H25N5O3/c28-16-17-1-7-20(8-2-17)33-23-13-24(34-21-9-3-18(4-10-21)26(29)30)15-25(14-23)35-22-11-5-19(6-12-22)27(31)32/h1-15H,16,28H2,(H3,29,30)(H3,31,32)
InChIKeyRXXCBUJREGMALF-UHFFFAOYSA-N
XLogP5.09
TPSA153.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.09
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide?
The IUPAC name of 4-[3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide (CID 171356987) is 4-[3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide?
The canonical SMILES for 4-[3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(Oc3ccc(/C(N)=N/[H])cc3)c2)cc1.
What is the InChIKey of 4-[3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide?
The InChIKey is RXXCBUJREGMALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3/c28-16-17-1-7-20(8-2-17)33-23-13-24(34-21-9-3-18(4-10-21)26(29)30)15-25(14-23)35-22-11-5-19(6-12-22)27(31)32/h1-15H,16,28H2,(H3,29,30)(H3,31,32).
What are the key properties of 4-[3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide?
4-[3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide has a molecular weight of 467.53 g/mol, XLogP of 5.09, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide is sourced from PubChem (CID 171356987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).