N-(2-methyl-4-phenylbut-3-yn-2-yl)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide

C22H22N2O3 — CID 166280342

IUPACN-(2-methyl-4-phenylbut-3-yn-2-yl)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
SMILESCC(C)(C#Cc1ccccc1)NC(=O)CCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H22N2O3/c1-22(2,13-12-16-6-4-3-5-7-16)24-20(25)11-9-17-8-10-19-18(14-17)23-21(26)15-27-19/h3-8,10,14H,9,11,15H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyXUFNQLXETBOCNW-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.90
Rot. Bonds4

About N-(2-methyl-4-phenylbut-3-yn-2-yl)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide

N-(2-methyl-4-phenylbut-3-yn-2-yl)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide (PubChem CID 166280342) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-(2-methyl-4-phenylbut-3-yn-2-yl)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide.

Molecular Properties

Compound NameN-(2-methyl-4-phenylbut-3-yn-2-yl)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
PubChem CID166280342
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC NameN-(2-methyl-4-phenylbut-3-yn-2-yl)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
SMILESCC(C)(C#Cc1ccccc1)NC(=O)CCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H22N2O3/c1-22(2,13-12-16-6-4-3-5-7-16)24-20(25)11-9-17-8-10-19-18(14-17)23-21(26)15-27-19/h3-8,10,14H,9,11,15H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyXUFNQLXETBOCNW-UHFFFAOYSA-N
XLogP2.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-tert-butylphenyl)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 110390284
N-methyl-3-(3-oxo-4H-1,4-benzoxazin-6-yl)-N-phenylpropanamide
CID 110390265
3-(3-oxo-4H-1,4-benzoxazin-6-yl)-N-(4-phenoxyphenyl)propanamide
CID 110390331
3-(3-oxo-4H-1,4-benzoxazin-6-yl)-N-(2-propan-2-yloxyphenyl)propanamide
CID 110390306
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetohydrazide
CID 19002730
2-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
CID 115129595
3-(4-fluorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 110789938
2-(3-oxo-4H-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770297
3-(3-fluorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 110789939
3-(4-fluorophenyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738439
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
6-[3-(tert-butylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 96678081

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-phenylbut-3-yn-2-yl)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?
The IUPAC name of N-(2-methyl-4-phenylbut-3-yn-2-yl)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide (CID 166280342) is N-(2-methyl-4-phenylbut-3-yn-2-yl)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide.
What is the SMILES notation for N-(2-methyl-4-phenylbut-3-yn-2-yl)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?
The canonical SMILES for N-(2-methyl-4-phenylbut-3-yn-2-yl)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide is CC(C)(C#Cc1ccccc1)NC(=O)CCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-(2-methyl-4-phenylbut-3-yn-2-yl)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?
The InChIKey is XUFNQLXETBOCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-22(2,13-12-16-6-4-3-5-7-16)24-20(25)11-9-17-8-10-19-18(14-17)23-21(26)15-27-19/h3-8,10,14H,9,11,15H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of N-(2-methyl-4-phenylbut-3-yn-2-yl)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?
N-(2-methyl-4-phenylbut-3-yn-2-yl)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide has a molecular weight of 362.43 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-phenylbut-3-yn-2-yl)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide is sourced from PubChem (CID 166280342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).