1-(3,5-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea

C22H27N3O5 — CID 30378505

IUPAC1-(3,5-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
SMILESCCN1C(=O)C(C)(C)COc2ccc(NC(=O)Nc3cc(OC)cc(OC)c3)cc21
InChIInChI=1S/C22H27N3O5/c1-6-25-18-11-14(7-8-19(18)30-13-22(2,3)20(25)26)23-21(27)24-15-9-16(28-4)12-17(10-15)29-5/h7-12H,6,13H2,1-5H3,(H2,23,24,27)
InChIKeyFRQOTOUHWCUNOA-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.12
Rot. Bonds5

About 1-(3,5-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea

1-(3,5-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea (PubChem CID 30378505) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
PubChem CID30378505
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name1-(3,5-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
SMILESCCN1C(=O)C(C)(C)COc2ccc(NC(=O)Nc3cc(OC)cc(OC)c3)cc21
InChIInChI=1S/C22H27N3O5/c1-6-25-18-11-14(7-8-19(18)30-13-22(2,3)20(25)26)23-21(27)24-15-9-16(28-4)12-17(10-15)29-5/h7-12H,6,13H2,1-5H3,(H2,23,24,27)
InChIKeyFRQOTOUHWCUNOA-UHFFFAOYSA-N
XLogP4.12
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
CID 30378549
1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
CID 30378423
1-(5-chloro-2-methoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
CID 30378476
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2-(2-methoxyphenoxy)acetamide
CID 40887410
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-4-methoxybenzenesulfonamide
CID 40957987
1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea
CID 30377382
4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887320
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-1-(4-methoxyphenyl)methanesulfonamide
CID 40958106
1-(3,4-dichlorophenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
CID 30377307
1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
CID 30378587
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2,5-dimethoxybenzenesulfonamide
CID 40957945
3-cyclopentyl-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)propanamide
CID 40887313

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea (CID 30378505) is 1-(3,5-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea is CCN1C(=O)C(C)(C)COc2ccc(NC(=O)Nc3cc(OC)cc(OC)c3)cc21.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea?
The InChIKey is FRQOTOUHWCUNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-6-25-18-11-14(7-8-19(18)30-13-22(2,3)20(25)26)23-21(27)24-15-9-16(28-4)12-17(10-15)29-5/h7-12H,6,13H2,1-5H3,(H2,23,24,27).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea?
1-(3,5-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea has a molecular weight of 413.47 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea is sourced from PubChem (CID 30378505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).