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

C24H21N5O2 — CID 54210071

IUPAC3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-6-yl]oxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cn2c(=O)ccc3cc(Oc4cccc(/C(N)=N/[H])c4)ccc32)cc1
InChIInChI=1S/C24H21N5O2/c25-23(26)16-6-4-15(5-7-16)14-29-21-10-9-20(12-17(21)8-11-22(29)30)31-19-3-1-2-18(13-19)24(27)28/h1-13H,14H2,(H3,25,26)(H3,27,28)
InChIKeyPVIJBFQBUFKGQF-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.41
Rot. Bonds6

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

3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-6-yl]oxybenzenecarboximidamide (PubChem CID 54210071) 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-6-yl]oxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-6-yl]oxybenzenecarboximidamide
PubChem CID54210071
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-6-yl]oxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cn2c(=O)ccc3cc(Oc4cccc(/C(N)=N/[H])c4)ccc32)cc1
InChIInChI=1S/C24H21N5O2/c25-23(26)16-6-4-15(5-7-16)14-29-21-10-9-20(12-17(21)8-11-22(29)30)31-19-3-1-2-18(13-19)24(27)28/h1-13H,14H2,(H3,25,26)(H3,27,28)
InChIKeyPVIJBFQBUFKGQF-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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Related Compounds

7-Methoxy-10-methyl-2-phenylpyrimido[4,5-b]quinolin-4-one
CID 44421994
US11046671, Example 11
CID 132233073
6-[(2Z)-2-hydroxyimino-2-(4-phenylphenyl)ethoxy]-1H-quinolin-2-one
CID 44436434
N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methylphenyl)methyl]acetamide
CID 1459085
N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-phenoxyphenyl)acetamide
CID 87591325
N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-cyclohexyloxyphenyl)-2,2,2-trifluoroacetamide
CID 87591546
N-(4-benzylphenyl)-N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoroacetamide
CID 87592112
1-(4-Ethoxy-2-methylphenyl)-5-phenylpyridin-2-one
CID 117880030
1-Benzyl-6-methoxy-4-phenylquinolin-2-one
CID 166442700
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]urea
CID 1430944
N-(4-ethoxyphenyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 1091913
N-(4-ethoxyphenyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 1427743

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-6-yl]oxybenzenecarboximidamide?
The IUPAC name of 3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-6-yl]oxybenzenecarboximidamide (CID 54210071) is 3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-6-yl]oxybenzenecarboximidamide.
What is the SMILES notation for 3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-6-yl]oxybenzenecarboximidamide?
The canonical SMILES for 3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-6-yl]oxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(Cn2c(=O)ccc3cc(Oc4cccc(/C(N)=N/[H])c4)ccc32)cc1.
What is the InChIKey of 3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-6-yl]oxybenzenecarboximidamide?
The InChIKey is PVIJBFQBUFKGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c25-23(26)16-6-4-15(5-7-16)14-29-21-10-9-20(12-17(21)8-11-22(29)30)31-19-3-1-2-18(13-19)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-6-yl]oxybenzenecarboximidamide?
3-[1-[(4-carbamimidoylphenyl)methyl]-2-oxoquinolin-6-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-6-yl]oxybenzenecarboximidamide is sourced from PubChem (CID 54210071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).