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

C27H29N3O6 — CID 46034878

IUPACN-butyl-2-[[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCCCCNC(=O)c1coc(CN2C(=O)COc3ccc(C(=O)COc4ccc(C)c(C)c4)cc32)n1
InChIInChI=1S/C27H29N3O6/c1-4-5-10-28-27(33)21-14-36-25(29-21)13-30-22-12-19(7-9-24(22)35-16-26(30)32)23(31)15-34-20-8-6-17(2)18(3)11-20/h6-9,11-12,14H,4-5,10,13,15-16H2,1-3H3,(H,28,33)
InChIKeyMHDYNKYKCXPREX-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.01
Rot. Bonds10

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

N-butyl-2-[[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 46034878) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is N-butyl-2-[[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID46034878
Molecular FormulaC27H29N3O6
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC NameN-butyl-2-[[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCCCCNC(=O)c1coc(CN2C(=O)COc3ccc(C(=O)COc4ccc(C)c(C)c4)cc32)n1
InChIInChI=1S/C27H29N3O6/c1-4-5-10-28-27(33)21-14-36-25(29-21)13-30-22-12-19(7-9-24(22)35-16-26(30)32)23(31)15-34-20-8-6-17(2)18(3)11-20/h6-9,11-12,14H,4-5,10,13,15-16H2,1-3H3,(H,28,33)
InChIKeyMHDYNKYKCXPREX-UHFFFAOYSA-N
XLogP4.01
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-2-[[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide
CID 42846560
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-pentyl-1,3-oxazole-4-carboxamide
CID 3570488
N-hexyl-2-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide
CID 5061688
N-butyl-4-[6-[2-(4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanamide
CID 42846860
2-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide
CID 42788102
N-benzyl-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46035693
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
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3-oxazole-4-carboxamide
CID 42788139
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 7418764
2-[6-[2-(4-chloro-3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)acetamide
CID 42847131
2-[6-[2-(4-chloro-3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)acetamide
CID 46035660

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-butyl-2-[[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide (CID 46034878) is N-butyl-2-[[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-butyl-2-[[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-butyl-2-[[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide is CCCCNC(=O)c1coc(CN2C(=O)COc3ccc(C(=O)COc4ccc(C)c(C)c4)cc32)n1.
What is the InChIKey of N-butyl-2-[[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is MHDYNKYKCXPREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6/c1-4-5-10-28-27(33)21-14-36-25(29-21)13-30-22-12-19(7-9-24(22)35-16-26(30)32)23(31)15-34-20-8-6-17(2)18(3)11-20/h6-9,11-12,14H,4-5,10,13,15-16H2,1-3H3,(H,28,33).
What are the key properties of N-butyl-2-[[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide?
N-butyl-2-[[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 491.54 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46034878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).