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

C21H20N4O3 — CID 68787822

IUPAC3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)benzamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(C(N)=O)c2)cc1
InChIInChI=1S/C21H20N4O3/c22-12-13-1-5-16(6-2-13)27-18-9-15(21(25)26)10-19(11-18)28-17-7-3-14(4-8-17)20(23)24/h1-11H,12,22H2,(H3,23,24)(H2,25,26)
InChIKeyYAWMBRXBPFOWEY-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.11
Rot. Bonds7

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

3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)benzamide (PubChem CID 68787822) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)benzamide.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)benzamide
PubChem CID68787822
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)benzamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(C(N)=O)c2)cc1
InChIInChI=1S/C21H20N4O3/c22-12-13-1-5-16(6-2-13)27-18-9-15(21(25)26)10-19(11-18)28-17-7-3-14(4-8-17)20(23)24/h1-11H,12,22H2,(H3,23,24)(H2,25,26)
InChIKeyYAWMBRXBPFOWEY-UHFFFAOYSA-N
XLogP3.11
TPSA137.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

4-[4-(2-hydroxyethyl)phenoxy]benzenecarboximidamide
CID 107709008
4-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide
CID 66818737
[4-(aminomethyl)phenyl]methanamine;benzene-1,4-dicarboxamide
CID 68644964
4-(4-bromo-3,5-dimethylphenoxy)benzenecarboximidamide
CID 107724678
4-(4-carbamoylphenoxy)benzamide
CID 156597124
4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(3-aminopropoxy)phenoxy]benzenecarboximidamide
CID 66818658
4-(2-aminoethyl)benzenecarboximidamide;dihydrochloride
CID 70294234
4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide
CID 153102323
2-[4-(aminomethyl)phenoxy]-6-methylpyridine-4-carboxamide
CID 106485641
(4-carbamoylphenyl) 4-(aminomethyl)benzoate
CID 166334939
4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide
CID 66820910

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)benzamide?
The IUPAC name of 3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)benzamide (CID 68787822) is 3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)benzamide.
What is the SMILES notation for 3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)benzamide?
The canonical SMILES for 3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)benzamide is [H]/N=C(\N)c1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(C(N)=O)c2)cc1.
What is the InChIKey of 3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)benzamide?
The InChIKey is YAWMBRXBPFOWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c22-12-13-1-5-16(6-2-13)27-18-9-15(21(25)26)10-19(11-18)28-17-7-3-14(4-8-17)20(23)24/h1-11H,12,22H2,(H3,23,24)(H2,25,26).
What are the key properties of 3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)benzamide?
3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)benzamide has a molecular weight of 376.42 g/mol, XLogP of 3.11, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)benzamide is sourced from PubChem (CID 68787822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).