methyl 4-[2-(butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate

C23H26N2O6 — CID 135013825

IUPACmethyl 4-[2-(butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCCCCNC(=O)C(c1ccc(OC)cc1)N1C(=O)COc2ccc(C(=O)OC)cc21
InChIInChI=1S/C23H26N2O6/c1-4-5-12-24-22(27)21(15-6-9-17(29-2)10-7-15)25-18-13-16(23(28)30-3)8-11-19(18)31-14-20(25)26/h6-11,13,21H,4-5,12,14H2,1-3H3,(H,24,27)
InChIKeyYAAQDXHOCOWBGL-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.86
Rot. Bonds8

About methyl 4-[2-(butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate

methyl 4-[2-(butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate (PubChem CID 135013825) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is methyl 4-[2-(butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate
PubChem CID135013825
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Namemethyl 4-[2-(butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCCCCNC(=O)C(c1ccc(OC)cc1)N1C(=O)COc2ccc(C(=O)OC)cc21
InChIInChI=1S/C23H26N2O6/c1-4-5-12-24-22(27)21(15-6-9-17(29-2)10-7-15)25-18-13-16(23(28)30-3)8-11-19(18)31-14-20(25)26/h6-11,13,21H,4-5,12,14H2,1-3H3,(H,24,27)
InChIKeyYAAQDXHOCOWBGL-UHFFFAOYSA-N
XLogP2.86
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645833
methyl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 82019547
N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 46034586
(2S)-N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 93319396
4-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 147148342
2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide
CID 82032417
methyl 4-(cyclobutylmethyl)-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126655700
N-butyl-4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
CID 42846860
N-butyl-2-[[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46034878
2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methoxyphenyl)propanamide
CID 42846396
(2R)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide
CID 93319293
(2S)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide
CID 93319294

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 4-[2-(butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate (CID 135013825) is methyl 4-[2-(butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 4-[2-(butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 4-[2-(butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate is CCCCNC(=O)C(c1ccc(OC)cc1)N1C(=O)COc2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 4-[2-(butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate?
The InChIKey is YAAQDXHOCOWBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-4-5-12-24-22(27)21(15-6-9-17(29-2)10-7-15)25-18-13-16(23(28)30-3)8-11-19(18)31-14-20(25)26/h6-11,13,21H,4-5,12,14H2,1-3H3,(H,24,27).
What are the key properties of methyl 4-[2-(butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate?
methyl 4-[2-(butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 135013825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).