N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-propan-2-ylphenoxy)acetamide

C20H22N2O4 — CID 9145489

IUPACN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccccc1OCC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2
InChIInChI=1S/C20H22N2O4/c1-12(2)15-6-4-5-7-17(15)25-11-19(23)21-14-8-9-18-16(10-14)22-20(24)13(3)26-18/h4-10,12-13H,11H2,1-3H3,(H,21,23)(H,22,24)/t13-/m0/s1
InChIKeyKKRNWYFBGIGHSS-ZDUSSCGKSA-N
MW354.41 g/mol
LogP3.55
Rot. Bonds5

About N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-propan-2-ylphenoxy)acetamide

N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-propan-2-ylphenoxy)acetamide (PubChem CID 9145489) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-propan-2-ylphenoxy)acetamide
PubChem CID9145489
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccccc1OCC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2
InChIInChI=1S/C20H22N2O4/c1-12(2)15-6-4-5-7-17(15)25-11-19(23)21-14-8-9-18-16(10-14)22-20(24)13(3)26-18/h4-10,12-13H,11H2,1-3H3,(H,21,23)(H,22,24)/t13-/m0/s1
InChIKeyKKRNWYFBGIGHSS-ZDUSSCGKSA-N
XLogP3.55
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyphenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9145221
2-(2-chlorophenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9145207
2-(2,4-dichlorophenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9145011
2-benzhydryloxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 46616642
2-(2-bromo-4-methylphenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9146835
2-(2-chloro-5-methylphenoxy)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9145341
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-(propan-2-ylamino)acetamide
CID 60843067
2-[2-(3-cyclopropyl-1,2,4-triazol-4-yl)phenoxy]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 46969168
2-(2-fluorophenyl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9145610
2-ethoxy-N-[4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-4-oxobutyl]benzamide
CID 9148068
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-propoxybenzamide
CID 35574928

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-propan-2-ylphenoxy)acetamide (CID 9145489) is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-propan-2-ylphenoxy)acetamide is CC(C)c1ccccc1OCC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2.
What is the InChIKey of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-propan-2-ylphenoxy)acetamide?
The InChIKey is KKRNWYFBGIGHSS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-12(2)15-6-4-5-7-17(15)25-11-19(23)21-14-8-9-18-16(10-14)22-20(24)13(3)26-18/h4-10,12-13H,11H2,1-3H3,(H,21,23)(H,22,24)/t13-/m0/s1.
What are the key properties of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-propan-2-ylphenoxy)acetamide?
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-propan-2-ylphenoxy)acetamide has a molecular weight of 354.41 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 9145489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).