N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-ethoxybenzamide

C20H22N2O4 — CID 40887100

IUPACN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3)cc1
InChIInChI=1S/C20H22N2O4/c1-4-25-15-8-5-13(6-9-15)18(23)21-14-7-10-16-17(11-14)26-12-20(2,3)19(24)22-16/h5-11H,4,12H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyLWJNFYPCTUGLOM-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.69
Rot. Bonds4

About N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-ethoxybenzamide

N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-ethoxybenzamide (PubChem CID 40887100) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-ethoxybenzamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-ethoxybenzamide
PubChem CID40887100
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3)cc1
InChIInChI=1S/C20H22N2O4/c1-4-25-15-8-5-13(6-9-15)18(23)21-14-7-10-16-17(11-14)26-12-20(2,3)19(24)22-16/h5-11H,4,12H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyLWJNFYPCTUGLOM-UHFFFAOYSA-N
XLogP3.69
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzamide
CID 40887098
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(4-methoxyphenyl)acetamide
CID 40887031
4-ethoxy-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzamide
CID 27652443
ethyl N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)carbamate
CID 40887756
N-(4-ethoxyphenyl)-3,3-dimethyl-2-oxo-1H-indole-6-carboxamide
CID 57261046
N-(4-ethoxyphenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604958
1-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea
CID 30377083
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)ethanesulfonamide
CID 40957304
N-(4-ethoxyphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 110682853
N-(2,3-dihydro-1-benzofuran-5-yl)-4-ethoxybenzamide
CID 38558658
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-propan-2-yloxybenzamide
CID 110493154
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-ethoxyacetamide
CID 16820497

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-ethoxybenzamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-ethoxybenzamide (CID 40887100) is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-ethoxybenzamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-ethoxybenzamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3)cc1.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-ethoxybenzamide?
The InChIKey is LWJNFYPCTUGLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-4-25-15-8-5-13(6-9-15)18(23)21-14-7-10-16-17(11-14)26-12-20(2,3)19(24)22-16/h5-11H,4,12H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-ethoxybenzamide?
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-ethoxybenzamide has a molecular weight of 354.41 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-ethoxybenzamide is sourced from PubChem (CID 40887100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).