3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-7-yl]oxybenzenecarboximidamide

C24H21N5O2 — CID 54050934

IUPAC3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-7-yl]oxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cn2c(=O)ccc3ccc(Oc4cccc(/C(N)=N/[H])c4)cc32)cc1
InChIInChI=1S/C24H21N5O2/c25-23(26)17-6-4-15(5-7-17)14-29-21-13-20(10-8-16(21)9-11-22(29)30)31-19-3-1-2-18(12-19)24(27)28/h1-13H,14H2,(H3,25,26)(H3,27,28)
InChIKeyLSUVTFBYUJLEMX-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.41
Rot. Bonds6

About 3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-7-yl]oxybenzenecarboximidamide

3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-7-yl]oxybenzenecarboximidamide (PubChem CID 54050934) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-7-yl]oxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-7-yl]oxybenzenecarboximidamide
PubChem CID54050934
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-7-yl]oxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cn2c(=O)ccc3ccc(Oc4cccc(/C(N)=N/[H])c4)cc32)cc1
InChIInChI=1S/C24H21N5O2/c25-23(26)17-6-4-15(5-7-17)14-29-21-13-20(10-8-16(21)9-11-22(29)30)31-19-3-1-2-18(12-19)24(27)28/h1-13H,14H2,(H3,25,26)(H3,27,28)
InChIKeyLSUVTFBYUJLEMX-UHFFFAOYSA-N
XLogP3.41
TPSA130.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.41
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-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-7-yl]oxybenzenecarboximidamide?
The IUPAC name of 3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-7-yl]oxybenzenecarboximidamide (CID 54050934) is 3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-7-yl]oxybenzenecarboximidamide.
What is the SMILES notation for 3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-7-yl]oxybenzenecarboximidamide?
The canonical SMILES for 3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-7-yl]oxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(Cn2c(=O)ccc3ccc(Oc4cccc(/C(N)=N/[H])c4)cc32)cc1.
What is the InChIKey of 3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-7-yl]oxybenzenecarboximidamide?
The InChIKey is LSUVTFBYUJLEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c25-23(26)17-6-4-15(5-7-17)14-29-21-13-20(10-8-16(21)9-11-22(29)30)31-19-3-1-2-18(12-19)24(27)28/h1-13H,14H2,(H3,25,26)(H3,27,28).
What are the key properties of 3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-7-yl]oxybenzenecarboximidamide?
3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-7-yl]oxybenzenecarboximidamide has a molecular weight of 411.47 g/mol, XLogP of 3.41, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-7-yl]oxybenzenecarboximidamide is sourced from PubChem (CID 54050934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).