2-ethoxyethyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate

C28H28N2O4 — CID 19233096

IUPAC2-ethoxyethyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate
SMILESCCOCCOC(=O)c1cccc(NC(c2ccccc2)c2ccc3ccc(C)nc3c2O)c1
InChIInChI=1S/C28H28N2O4/c1-3-33-16-17-34-28(32)22-10-7-11-23(18-22)30-25(20-8-5-4-6-9-20)24-15-14-21-13-12-19(2)29-26(21)27(24)31/h4-15,18,25,30-31H,3,16-17H2,1-2H3
InChIKeyWKVFVUBTZZXITM-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.64
Rot. Bonds9

About 2-ethoxyethyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate

2-ethoxyethyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate (PubChem CID 19233096) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-ethoxyethyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate.

Molecular Properties

Compound Name2-ethoxyethyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate
PubChem CID19233096
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name2-ethoxyethyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate
SMILESCCOCCOC(=O)c1cccc(NC(c2ccccc2)c2ccc3ccc(C)nc3c2O)c1
InChIInChI=1S/C28H28N2O4/c1-3-33-16-17-34-28(32)22-10-7-11-23(18-22)30-25(20-8-5-4-6-9-20)24-15-14-21-13-12-19(2)29-26(21)27(24)31/h4-15,18,25,30-31H,3,16-17H2,1-2H3
InChIKeyWKVFVUBTZZXITM-UHFFFAOYSA-N
XLogP5.64
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethoxyethyl 3-[[furan-2-yl-(8-hydroxyquinolin-7-yl)methyl]amino]benzoate
CID 19233094
ethyl 3-(benzhydrylamino)benzoate
CID 172748353
butyl 3-[[(8-hydroxyquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate
CID 19232971
methyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate
CID 19232965
methyl 3-[[furan-2-yl-(8-hydroxy-2-methylquinolin-7-yl)methyl]amino]benzoate
CID 19232966
ethyl 4-[anilino-(8-hydroxyquinolin-7-yl)methyl]benzoate
CID 23851621
2-methoxyethyl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-pyridin-2-ylmethyl]amino]benzoate
CID 19233013
7-[anilino-(4-fluorophenyl)methyl]-2-methylquinolin-8-ol
CID 19233140
2-ethoxyethyl 4-[[(8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate
CID 19233065
2-methyl-7-[pyridin-3-yl-[3-(trifluoromethyl)anilino]methyl]quinolin-8-ol
CID 3386822
7-[anilino-(2,4-dimethylphenyl)methyl]-2-methylquinolin-8-ol;2,2,2-trifluoroacetic acid
CID 53383539
7-[(3,4-dimethoxyanilino)-pyridin-4-ylmethyl]-2-methylquinolin-8-ol
CID 19233281

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate?
The IUPAC name of 2-ethoxyethyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate (CID 19233096) is 2-ethoxyethyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate.
What is the SMILES notation for 2-ethoxyethyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate?
The canonical SMILES for 2-ethoxyethyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate is CCOCCOC(=O)c1cccc(NC(c2ccccc2)c2ccc3ccc(C)nc3c2O)c1.
What is the InChIKey of 2-ethoxyethyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate?
The InChIKey is WKVFVUBTZZXITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-3-33-16-17-34-28(32)22-10-7-11-23(18-22)30-25(20-8-5-4-6-9-20)24-15-14-21-13-12-19(2)29-26(21)27(24)31/h4-15,18,25,30-31H,3,16-17H2,1-2H3.
What are the key properties of 2-ethoxyethyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate?
2-ethoxyethyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate has a molecular weight of 456.54 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-phenylmethyl]amino]benzoate is sourced from PubChem (CID 19233096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).