N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-(3-methylphenoxy)acetamide

C23H26N2O4 — CID 40887510

IUPACN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-(3-methylphenoxy)acetamide
SMILESC=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)COc3cccc(C)c3)cc21
InChIInChI=1S/C23H26N2O4/c1-5-11-25-19-13-17(9-10-20(19)29-15-23(3,4)22(25)27)24-21(26)14-28-18-8-6-7-16(2)12-18/h5-10,12-13H,1,11,14-15H2,2-4H3,(H,24,26)
InChIKeyVMAFPUNONOAEPV-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.95
Rot. Bonds6

About N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-(3-methylphenoxy)acetamide

N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-(3-methylphenoxy)acetamide (PubChem CID 40887510) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-(3-methylphenoxy)acetamide
PubChem CID40887510
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC NameN-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-(3-methylphenoxy)acetamide
SMILESC=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)COc3cccc(C)c3)cc21
InChIInChI=1S/C23H26N2O4/c1-5-11-25-19-13-17(9-10-20(19)29-15-23(3,4)22(25)27)24-21(26)14-28-18-8-6-7-16(2)12-18/h5-10,12-13H,1,11,14-15H2,2-4H3,(H,24,26)
InChIKeyVMAFPUNONOAEPV-UHFFFAOYSA-N
XLogP3.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetamidophenoxy)-N-(2-phenylethyl)acetamide
CID 2450951
N-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)-1-m-tolylpiperidine-4-carboxamide
CID 11595736
N-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)-1-o-tolylpiperidine-4-carboxamide
CID 11717565
6-((2R,5R)-2-methyl-5-phenylmorpholino)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 54576068
2-[4-(acetylamino)phenoxy]-N-benzylacetamide
CID 894364
N-(2-methoxyphenyl)-2-{2-[(methylamino)methyl]phenoxy}acetamide
CID 972795
2-(2-acetamidophenoxy)-N-benzyl-N-propan-2-ylacetamide
CID 2472773
N-(2,5-dimethoxybenzyl)-3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanamide
CID 3240905
2-(2-acetamidophenoxy)-N-(1-phenylethyl)acetamide
CID 4877389
N-[4-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]phenyl]acetamide
CID 4882630
N-benzyl-N-ethyl-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 5308795
1-[4-(Benzylcarbamoyl-methoxy)-phenyl]-5-oxo-pyrrolidine-3-carboxylic acid methylamide
CID 6493091

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-(3-methylphenoxy)acetamide (CID 40887510) is N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-(3-methylphenoxy)acetamide is C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)COc3cccc(C)c3)cc21.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-(3-methylphenoxy)acetamide?
The InChIKey is VMAFPUNONOAEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-5-11-25-19-13-17(9-10-20(19)29-15-23(3,4)22(25)27)24-21(26)14-28-18-8-6-7-16(2)12-18/h5-10,12-13H,1,11,14-15H2,2-4H3,(H,24,26).
What are the key properties of N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-(3-methylphenoxy)acetamide?
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-(3-methylphenoxy)acetamide has a molecular weight of 394.47 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 40887510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).