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

C27H26N4O3 — CID 171355455

IUPAC4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(Oc3ccc(CN)cc3)c2)cc1
InChIInChI=1S/C27H26N4O3/c28-16-18-1-7-21(8-2-18)32-24-13-25(33-22-9-3-19(17-29)4-10-22)15-26(14-24)34-23-11-5-20(6-12-23)27(30)31/h1-15H,16-17,28-29H2,(H3,30,31)
InChIKeyHZPZADBHSBTKBW-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.26
Rot. Bonds9

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

4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]benzenecarboximidamide (PubChem CID 171355455) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]benzenecarboximidamide
PubChem CID171355455
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(Oc3ccc(CN)cc3)c2)cc1
InChIInChI=1S/C27H26N4O3/c28-16-18-1-7-21(8-2-18)32-24-13-25(33-22-9-3-19(17-29)4-10-22)15-26(14-24)34-23-11-5-20(6-12-23)27(30)31/h1-15H,16-17,28-29H2,(H3,30,31)
InChIKeyHZPZADBHSBTKBW-UHFFFAOYSA-N
XLogP5.26
TPSA129.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.26
H-Bond Donors ≤ 54
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-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]benzenecarboximidamide?
The IUPAC name of 4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]benzenecarboximidamide (CID 171355455) is 4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]benzenecarboximidamide?
The canonical SMILES for 4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(Oc3ccc(CN)cc3)c2)cc1.
What is the InChIKey of 4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]benzenecarboximidamide?
The InChIKey is HZPZADBHSBTKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c28-16-18-1-7-21(8-2-18)32-24-13-25(33-22-9-3-19(17-29)4-10-22)15-26(14-24)34-23-11-5-20(6-12-23)27(30)31/h1-15H,16-17,28-29H2,(H3,30,31).
What are the key properties of 4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]benzenecarboximidamide?
4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]benzenecarboximidamide has a molecular weight of 454.53 g/mol, XLogP of 5.26, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis[4-(aminomethyl)phenoxy]phenoxy]benzenecarboximidamide is sourced from PubChem (CID 171355455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).