1-[(4-chlorophenyl)methyl]-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea

C21H24ClN3O3 — CID 30377346

IUPAC1-[(4-chlorophenyl)methyl]-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
SMILESCCN1C(=O)C(C)(C)COc2cc(NC(=O)NCc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C21H24ClN3O3/c1-4-25-17-10-9-16(11-18(17)28-13-21(2,3)19(25)26)24-20(27)23-12-14-5-7-15(22)8-6-14/h5-11H,4,12-13H2,1-3H3,(H2,23,24,27)
InChIKeyGBDCFJCCAYAVEE-UHFFFAOYSA-N
MW401.89 g/mol
LogP4.43
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea

1-[(4-chlorophenyl)methyl]-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea (PubChem CID 30377346) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
PubChem CID30377346
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
SMILESCCN1C(=O)C(C)(C)COc2cc(NC(=O)NCc3ccc(Cl)cc3)ccc21
InChIInChI=1S/C21H24ClN3O3/c1-4-25-17-10-9-16(11-18(17)28-13-21(2,3)19(25)26)24-20(27)23-12-14-5-7-15(22)8-6-14/h5-11H,4,12-13H2,1-3H3,(H2,23,24,27)
InChIKeyGBDCFJCCAYAVEE-UHFFFAOYSA-N
XLogP4.43
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dichlorophenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
CID 30377307
1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea
CID 30377382
1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-[(4-fluorophenyl)methyl]urea
CID 30378074
4-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide
CID 40886812
4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887320
1-[(4-fluorophenyl)methyl]-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
CID 30377298
1-[(4-chlorophenyl)methyl]-3-(1-ethyl-2-oxo-3H-indol-5-yl)urea
CID 30375770
1-(5-chloro-2-methoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
CID 30378476
1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
CID 30378423
1-(4-chlorophenyl)-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide
CID 40958102
1-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea
CID 30377690
1-(4-chlorophenyl)-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea
CID 30378582

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea (CID 30377346) is 1-[(4-chlorophenyl)methyl]-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea is CCN1C(=O)C(C)(C)COc2cc(NC(=O)NCc3ccc(Cl)cc3)ccc21.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea?
The InChIKey is GBDCFJCCAYAVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-4-25-17-10-9-16(11-18(17)28-13-21(2,3)19(25)26)24-20(27)23-12-14-5-7-15(22)8-6-14/h5-11H,4,12-13H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea?
1-[(4-chlorophenyl)methyl]-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea has a molecular weight of 401.89 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea is sourced from PubChem (CID 30377346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).