2,4,6-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-1,4-benzoxazine-2-carboxamide

C17H22N2O4 — CID 75768641

IUPAC2,4,6-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)NCC1CCCO1)O2
InChIInChI=1S/C17H22N2O4/c1-11-6-7-14-13(9-11)19(3)16(21)17(2,23-14)15(20)18-10-12-5-4-8-22-12/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,18,20)
InChIKeyHIIJOQUIGCSLPV-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.40
Rot. Bonds3

About 2,4,6-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-1,4-benzoxazine-2-carboxamide

2,4,6-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-1,4-benzoxazine-2-carboxamide (PubChem CID 75768641) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2,4,6-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name2,4,6-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-1,4-benzoxazine-2-carboxamide
PubChem CID75768641
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2,4,6-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)NCC1CCCO1)O2
InChIInChI=1S/C17H22N2O4/c1-11-6-7-14-13(9-11)19(3)16(21)17(2,23-14)15(20)18-10-12-5-4-8-22-12/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,18,20)
InChIKeyHIIJOQUIGCSLPV-UHFFFAOYSA-N
XLogP1.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carboxamide
CID 75769555
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 6544541
2-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 56922703
2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 3155043
1-(2,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 6467733
3,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 912572
N-[(4-methylphenyl)methyl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119677338
1-[2-(4-methylphenyl)ethyl]-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide
CID 4047575
2-(4-methylphenyl)-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide
CID 112991346
5-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 1093775
4-(2,5-dimethylphenyl)-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 94102322
N'-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanediamide
CID 108943614

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 2,4,6-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-1,4-benzoxazine-2-carboxamide (CID 75768641) is 2,4,6-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 2,4,6-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 2,4,6-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)NCC1CCCO1)O2.
What is the InChIKey of 2,4,6-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-1,4-benzoxazine-2-carboxamide?
The InChIKey is HIIJOQUIGCSLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11-6-7-14-13(9-11)19(3)16(21)17(2,23-14)15(20)18-10-12-5-4-8-22-12/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,18,20).
What are the key properties of 2,4,6-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-1,4-benzoxazine-2-carboxamide?
2,4,6-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-1,4-benzoxazine-2-carboxamide has a molecular weight of 318.37 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-3-oxo-N-(oxolan-2-ylmethyl)-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75768641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).