3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-2-phenylbutyl]propanamide

C22H26N2O3 — CID 27034238

IUPAC3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-2-phenylbutyl]propanamide
SMILESCCC(CNC(=O)CCN1C(=O)[C@@H](C)Oc2ccccc21)c1ccccc1
InChIInChI=1S/C22H26N2O3/c1-3-17(18-9-5-4-6-10-18)15-23-21(25)13-14-24-19-11-7-8-12-20(19)27-16(2)22(24)26/h4-12,16-17H,3,13-15H2,1-2H3,(H,23,25)/t16-,17?/m1/s1
InChIKeyHPURFZJPPVDZPZ-TZHYSIJRSA-N
MW366.46 g/mol
LogP3.50
Rot. Bonds7

About 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-2-phenylbutyl]propanamide

3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-2-phenylbutyl]propanamide (PubChem CID 27034238) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-2-phenylbutyl]propanamide.

Molecular Properties

Compound Name3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-2-phenylbutyl]propanamide
PubChem CID27034238
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-2-phenylbutyl]propanamide
SMILESCCC(CNC(=O)CCN1C(=O)[C@@H](C)Oc2ccccc21)c1ccccc1
InChIInChI=1S/C22H26N2O3/c1-3-17(18-9-5-4-6-10-18)15-23-21(25)13-14-24-19-11-7-8-12-20(19)27-16(2)22(24)26/h4-12,16-17H,3,13-15H2,1-2H3,(H,23,25)/t16-,17?/m1/s1
InChIKeyHPURFZJPPVDZPZ-TZHYSIJRSA-N
XLogP3.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxypropyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 78828367
N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 120830439
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methyl-1-phenylpropyl)propanamide
CID 16572757
N-[2-(diethylamino)-2-phenylethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18167207
(2R)-3-methyl-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
CID 92944204
(2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
CID 92944206
N-[(2S)-2-[(4-chlorophenyl)methyl]-3-hydroxypropyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 96525630
2-methyl-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid
CID 119192303
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenylcyclopropyl)methyl]propanamide
CID 17440991
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51081085
N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 27660476

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-2-phenylbutyl]propanamide?
The IUPAC name of 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-2-phenylbutyl]propanamide (CID 27034238) is 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-2-phenylbutyl]propanamide.
What is the SMILES notation for 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-2-phenylbutyl]propanamide?
The canonical SMILES for 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-2-phenylbutyl]propanamide is CCC(CNC(=O)CCN1C(=O)[C@@H](C)Oc2ccccc21)c1ccccc1.
What is the InChIKey of 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-2-phenylbutyl]propanamide?
The InChIKey is HPURFZJPPVDZPZ-TZHYSIJRSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-3-17(18-9-5-4-6-10-18)15-23-21(25)13-14-24-19-11-7-8-12-20(19)27-16(2)22(24)26/h4-12,16-17H,3,13-15H2,1-2H3,(H,23,25)/t16-,17?/m1/s1.
What are the key properties of 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-2-phenylbutyl]propanamide?
3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-2-phenylbutyl]propanamide has a molecular weight of 366.46 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-2-phenylbutyl]propanamide is sourced from PubChem (CID 27034238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).