3-[[6-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide

C25H23N5O2 — CID 54275074

IUPAC3-[[6-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2ccc3c(ccc(=O)n3Cc3cccc(/C(N)=N/[H])c3)c2)c1
InChIInChI=1S/C25H23N5O2/c26-24(27)19-5-1-3-16(11-19)14-30-22-9-8-21(13-18(22)7-10-23(30)31)32-15-17-4-2-6-20(12-17)25(28)29/h1-13H,14-15H2,(H3,26,27)(H3,28,29)
InChIKeyRMVVDYJWOJJHBI-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.20
Rot. Bonds7

About 3-[[6-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide

3-[[6-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide (PubChem CID 54275074) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[[6-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[6-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide
PubChem CID54275074
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name3-[[6-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2ccc3c(ccc(=O)n3Cc3cccc(/C(N)=N/[H])c3)c2)c1
InChIInChI=1S/C25H23N5O2/c26-24(27)19-5-1-3-16(11-19)14-30-22-9-8-21(13-18(22)7-10-23(30)31)32-15-17-4-2-6-20(12-17)25(28)29/h1-13H,14-15H2,(H3,26,27)(H3,28,29)
InChIKeyRMVVDYJWOJJHBI-UHFFFAOYSA-N
XLogP3.20
TPSA130.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.20
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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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[6-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide (CID 54275074) is 3-[[6-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[6-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[6-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(COc2ccc3c(ccc(=O)n3Cc3cccc(/C(N)=N/[H])c3)c2)c1.
What is the InChIKey of 3-[[6-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is RMVVDYJWOJJHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c26-24(27)19-5-1-3-16(11-19)14-30-22-9-8-21(13-18(22)7-10-23(30)31)32-15-17-4-2-6-20(12-17)25(28)29/h1-13H,14-15H2,(H3,26,27)(H3,28,29).
What are the key properties of 3-[[6-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide?
3-[[6-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 425.49 g/mol, XLogP of 3.20, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 54275074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).