N-(2-methoxyethyl)-2-[[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide

C25H25N3O8 — CID 42846560

IUPACN-(2-methoxyethyl)-2-[[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCOCCNC(=O)c1coc(CN2C(=O)COc3ccc(C(=O)COc4cccc(OC)c4)cc32)n1
InChIInChI=1S/C25H25N3O8/c1-32-9-8-26-25(31)19-13-36-23(27-19)12-28-20-10-16(6-7-22(20)35-15-24(28)30)21(29)14-34-18-5-3-4-17(11-18)33-2/h3-7,10-11,13H,8-9,12,14-15H2,1-2H3,(H,26,31)
InChIKeyAWAYZECXABJALR-UHFFFAOYSA-N
MW495.49 g/mol
LogP2.25
Rot. Bonds11

About N-(2-methoxyethyl)-2-[[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide

N-(2-methoxyethyl)-2-[[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 42846560) has the molecular formula C25H25N3O8 and a molecular weight of 495.49 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID42846560
Molecular FormulaC25H25N3O8
Molecular Weight495.49 g/mol
Exact Mass495.16
IUPAC NameN-(2-methoxyethyl)-2-[[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCOCCNC(=O)c1coc(CN2C(=O)COc3ccc(C(=O)COc4cccc(OC)c4)cc32)n1
InChIInChI=1S/C25H25N3O8/c1-32-9-8-26-25(31)19-13-36-23(27-19)12-28-20-10-16(6-7-22(20)35-15-24(28)30)21(29)14-34-18-5-3-4-17(11-18)33-2/h3-7,10-11,13H,8-9,12,14-15H2,1-2H3,(H,26,31)
InChIKeyAWAYZECXABJALR-UHFFFAOYSA-N
XLogP2.25
TPSA129.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46034878
5-[[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 46034362
2-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
CID 42846556
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide
CID 42788102
6-[2-(2-methoxyphenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
CID 42846572
4-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
CID 42846775
4-benzyl-N-(2-methoxyethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023793
2-[6-[2-(4-chloro-3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide
CID 42847131
2-[[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide
CID 42846568
N-[2-(diethylamino)ethyl]-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 46034326
6-[2-(3-methoxyphenoxy)acetyl]-4-(4-morpholin-4-yl-4-oxobutyl)-1,4-benzoxazin-3-one
CID 46035150
2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide
CID 46155560

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-2-[[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide (CID 42846560) is N-(2-methoxyethyl)-2-[[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide is COCCNC(=O)c1coc(CN2C(=O)COc3ccc(C(=O)COc4cccc(OC)c4)cc32)n1.
What is the InChIKey of N-(2-methoxyethyl)-2-[[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is AWAYZECXABJALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O8/c1-32-9-8-26-25(31)19-13-36-23(27-19)12-28-20-10-16(6-7-22(20)35-15-24(28)30)21(29)14-34-18-5-3-4-17(11-18)33-2/h3-7,10-11,13H,8-9,12,14-15H2,1-2H3,(H,26,31).
What are the key properties of N-(2-methoxyethyl)-2-[[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide?
N-(2-methoxyethyl)-2-[[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 495.49 g/mol, XLogP of 2.25, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42846560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).