3-[8-(3-carbamimidoylphenoxy)-2-oxoquinolin-1-yl]benzenecarboximidamide

C23H19N5O2 — CID 70087992

IUPAC3-[8-(3-carbamimidoylphenoxy)-2-oxoquinolin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Oc2cccc3ccc(=O)n(-c4cccc(/C(N)=N/[H])c4)c23)c1
InChIInChI=1S/C23H19N5O2/c24-22(25)15-5-1-7-17(12-15)28-20(29)11-10-14-4-3-9-19(21(14)28)30-18-8-2-6-16(13-18)23(26)27/h1-13H,(H3,24,25)(H3,26,27)
InChIKeyMOCMTZRXOUOJOH-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.35
Rot. Bonds5

About 3-[8-(3-carbamimidoylphenoxy)-2-oxoquinolin-1-yl]benzenecarboximidamide

3-[8-(3-carbamimidoylphenoxy)-2-oxoquinolin-1-yl]benzenecarboximidamide (PubChem CID 70087992) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-[8-(3-carbamimidoylphenoxy)-2-oxoquinolin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[8-(3-carbamimidoylphenoxy)-2-oxoquinolin-1-yl]benzenecarboximidamide
PubChem CID70087992
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC Name3-[8-(3-carbamimidoylphenoxy)-2-oxoquinolin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Oc2cccc3ccc(=O)n(-c4cccc(/C(N)=N/[H])c4)c23)c1
InChIInChI=1S/C23H19N5O2/c24-22(25)15-5-1-7-17(12-15)28-20(29)11-10-14-4-3-9-19(21(14)28)30-18-8-2-6-16(13-18)23(26)27/h1-13H,(H3,24,25)(H3,26,27)
InChIKeyMOCMTZRXOUOJOH-UHFFFAOYSA-N
XLogP3.35
TPSA130.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.35
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

3-[[6-(3-Carbamimidoylphenoxy)-4-methyl-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide
CID 9910290
3-[1-[(4-Carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-6-yl]oxybenzenecarboximidamide
CID 11166188
1-(2-Carbamimidoylphenyl)-3-(2-phenoxyphenyl)urea
CID 21145242
3-[[7-(3-Carbamimidoylphenoxy)-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide
CID 53676364
3-[[1-[(4-Carbamimidoylphenyl)methyl]-2-oxoquinolin-6-yl]oxymethyl]benzenecarboximidamide
CID 53713872
3-[[6-(3-Carbamimidoylphenoxy)-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide
CID 53951417
3-[1-[(4-Carbamimidoylphenyl)methyl]-2-oxoquinolin-7-yl]oxybenzenecarboximidamide
CID 54050934
3-[7-(3-Carbamimidoylphenoxy)-2-oxoquinolin-1-yl]benzenecarboximidamide
CID 54194736
3-[1-[(4-Carbamimidoylphenyl)methyl]-2-oxoquinolin-6-yl]oxybenzenecarboximidamide
CID 54210071
3-[[6-[(3-Carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide
CID 54275074
3-[[1-(3-Carbamimidoylphenyl)-2-oxoquinolin-7-yl]oxymethyl]benzenecarboximidamide
CID 57012420
3-[6-(3-Carbamimidoylphenoxy)-2-oxoquinolin-1-yl]benzenecarboximidamide
CID 57021315

Frequently Asked Questions

What is the IUPAC name of 3-[8-(3-carbamimidoylphenoxy)-2-oxoquinolin-1-yl]benzenecarboximidamide?
The IUPAC name of 3-[8-(3-carbamimidoylphenoxy)-2-oxoquinolin-1-yl]benzenecarboximidamide (CID 70087992) is 3-[8-(3-carbamimidoylphenoxy)-2-oxoquinolin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[8-(3-carbamimidoylphenoxy)-2-oxoquinolin-1-yl]benzenecarboximidamide?
The canonical SMILES for 3-[8-(3-carbamimidoylphenoxy)-2-oxoquinolin-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(Oc2cccc3ccc(=O)n(-c4cccc(/C(N)=N/[H])c4)c23)c1.
What is the InChIKey of 3-[8-(3-carbamimidoylphenoxy)-2-oxoquinolin-1-yl]benzenecarboximidamide?
The InChIKey is MOCMTZRXOUOJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2/c24-22(25)15-5-1-7-17(12-15)28-20(29)11-10-14-4-3-9-19(21(14)28)30-18-8-2-6-16(13-18)23(26)27/h1-13H,(H3,24,25)(H3,26,27).
What are the key properties of 3-[8-(3-carbamimidoylphenoxy)-2-oxoquinolin-1-yl]benzenecarboximidamide?
3-[8-(3-carbamimidoylphenoxy)-2-oxoquinolin-1-yl]benzenecarboximidamide has a molecular weight of 397.44 g/mol, XLogP of 3.35, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(3-carbamimidoylphenoxy)-2-oxoquinolin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 70087992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).