3-[1-[(4-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-6-yl]oxybenzenecarboximidamide

C25H23N5O2 — CID 11166188

IUPAC3-[1-[(4-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-6-yl]oxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cn2c(=O)cc(C)c3cc(Oc4cccc(/C(N)=N/[H])c4)ccc32)cc1
InChIInChI=1S/C25H23N5O2/c1-15-11-23(31)30(14-16-5-7-17(8-6-16)24(26)27)22-10-9-20(13-21(15)22)32-19-4-2-3-18(12-19)25(28)29/h2-13H,14H2,1H3,(H3,26,27)(H3,28,29)
InChIKeyAFYMFIMULTVDKA-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.72
Rot. Bonds6

About 3-[1-[(4-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-6-yl]oxybenzenecarboximidamide

3-[1-[(4-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-6-yl]oxybenzenecarboximidamide (PubChem CID 11166188) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[1-[(4-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-6-yl]oxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[1-[(4-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-6-yl]oxybenzenecarboximidamide
PubChem CID11166188
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name3-[1-[(4-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-6-yl]oxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cn2c(=O)cc(C)c3cc(Oc4cccc(/C(N)=N/[H])c4)ccc32)cc1
InChIInChI=1S/C25H23N5O2/c1-15-11-23(31)30(14-16-5-7-17(8-6-16)24(26)27)22-10-9-20(13-21(15)22)32-19-4-2-3-18(12-19)25(28)29/h2-13H,14H2,1H3,(H3,26,27)(H3,28,29)
InChIKeyAFYMFIMULTVDKA-UHFFFAOYSA-N
XLogP3.72
TPSA130.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.72
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]-4-methyl-2-oxoquinolin-6-yl]oxybenzenecarboximidamide?
The IUPAC name of 3-[1-[(4-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-6-yl]oxybenzenecarboximidamide (CID 11166188) is 3-[1-[(4-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-6-yl]oxybenzenecarboximidamide.
What is the SMILES notation for 3-[1-[(4-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-6-yl]oxybenzenecarboximidamide?
The canonical SMILES for 3-[1-[(4-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-6-yl]oxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(Cn2c(=O)cc(C)c3cc(Oc4cccc(/C(N)=N/[H])c4)ccc32)cc1.
What is the InChIKey of 3-[1-[(4-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-6-yl]oxybenzenecarboximidamide?
The InChIKey is AFYMFIMULTVDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-15-11-23(31)30(14-16-5-7-17(8-6-16)24(26)27)22-10-9-20(13-21(15)22)32-19-4-2-3-18(12-19)25(28)29/h2-13H,14H2,1H3,(H3,26,27)(H3,28,29).
What are the key properties of 3-[1-[(4-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-6-yl]oxybenzenecarboximidamide?
3-[1-[(4-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-6-yl]oxybenzenecarboximidamide has a molecular weight of 425.49 g/mol, XLogP of 3.72, 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]-4-methyl-2-oxoquinolin-6-yl]oxybenzenecarboximidamide is sourced from PubChem (CID 11166188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).