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

C20H19N5O2 — CID 66818763

IUPAC4-[3-amino-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(N)cc(Oc3ccc(/C(N)=N/[H])cc3)c2)cc1
InChIInChI=1S/C20H19N5O2/c21-14-9-17(26-15-5-1-12(2-6-15)19(22)23)11-18(10-14)27-16-7-3-13(4-8-16)20(24)25/h1-11H,21H2,(H3,22,23)(H3,24,25)
InChIKeyBQECTQJDEWVZMP-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.42
Rot. Bonds6

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

4-[3-amino-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide (PubChem CID 66818763) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 4-[3-amino-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-amino-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide
PubChem CID66818763
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name4-[3-amino-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(N)cc(Oc3ccc(/C(N)=N/[H])cc3)c2)cc1
InChIInChI=1S/C20H19N5O2/c21-14-9-17(26-15-5-1-12(2-6-15)19(22)23)11-18(10-14)27-16-7-3-13(4-8-16)20(24)25/h1-11H,21H2,(H3,22,23)(H3,24,25)
InChIKeyBQECTQJDEWVZMP-UHFFFAOYSA-N
XLogP3.42
TPSA144.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-amino-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide?
The IUPAC name of 4-[3-amino-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide (CID 66818763) is 4-[3-amino-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[3-amino-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide?
The canonical SMILES for 4-[3-amino-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Oc2cc(N)cc(Oc3ccc(/C(N)=N/[H])cc3)c2)cc1.
What is the InChIKey of 4-[3-amino-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide?
The InChIKey is BQECTQJDEWVZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c21-14-9-17(26-15-5-1-12(2-6-15)19(22)23)11-18(10-14)27-16-7-3-13(4-8-16)20(24)25/h1-11H,21H2,(H3,22,23)(H3,24,25).
What are the key properties of 4-[3-amino-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide?
4-[3-amino-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide has a molecular weight of 361.41 g/mol, XLogP of 3.42, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide is sourced from PubChem (CID 66818763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).