1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea

C21H25N3O3 — CID 30377382

IUPAC1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea
SMILESCCN1C(=O)C(C)(C)COc2cc(NC(=O)Nc3ccc(C)cc3)ccc21
InChIInChI=1S/C21H25N3O3/c1-5-24-17-11-10-16(12-18(17)27-13-21(3,4)19(24)25)23-20(26)22-15-8-6-14(2)7-9-15/h6-12H,5,13H2,1-4H3,(H2,22,23,26)
InChIKeyRQBFYAALFAXDAC-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.41
Rot. Bonds3

About 1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea

1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea (PubChem CID 30377382) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea
PubChem CID30377382
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea
SMILESCCN1C(=O)C(C)(C)COc2cc(NC(=O)Nc3ccc(C)cc3)ccc21
InChIInChI=1S/C21H25N3O3/c1-5-24-17-11-10-16(12-18(17)27-13-21(3,4)19(24)25)23-20(26)22-15-8-6-14(2)7-9-15/h6-12H,5,13H2,1-4H3,(H2,22,23,26)
InChIKeyRQBFYAALFAXDAC-UHFFFAOYSA-N
XLogP4.41
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea
CID 30377529
1-(3,4-dichlorophenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
CID 30377307
1-[(4-chlorophenyl)methyl]-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
CID 30377346
1-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea
CID 30377690
1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
CID 30378423
1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(4-methoxyphenyl)urea
CID 30377839
1-(3,5-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
CID 30378505
1-bromo-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)methanesulfonamide
CID 40956375
1-(5-chloro-2-methoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
CID 30378476
1-(2,4-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
CID 30378549
8-bromo-5-ethyl-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
CID 123478301
1-tert-butyl-3-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]urea
CID 30377943

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea?
The IUPAC name of 1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea (CID 30377382) is 1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea?
The canonical SMILES for 1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea is CCN1C(=O)C(C)(C)COc2cc(NC(=O)Nc3ccc(C)cc3)ccc21.
What is the InChIKey of 1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea?
The InChIKey is RQBFYAALFAXDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-5-24-17-11-10-16(12-18(17)27-13-21(3,4)19(24)25)23-20(26)22-15-8-6-14(2)7-9-15/h6-12H,5,13H2,1-4H3,(H2,22,23,26).
What are the key properties of 1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea?
1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea has a molecular weight of 367.45 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea is sourced from PubChem (CID 30377382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).