1-(3-phenylpropyl)-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea

C22H27N3O3 — CID 30378371

IUPAC1-(3-phenylpropyl)-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
SMILESCN1C(=O)C(C)(C)COc2ccc(NC(=O)NCCCc3ccccc3)cc21
InChIInChI=1S/C22H27N3O3/c1-22(2)15-28-19-12-11-17(14-18(19)25(3)20(22)26)24-21(27)23-13-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-12,14H,7,10,13,15H2,1-3H3,(H2,23,24,27)
InChIKeyVVFDYVSUGODCGX-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.82
Rot. Bonds5

About 1-(3-phenylpropyl)-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea

1-(3-phenylpropyl)-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea (PubChem CID 30378371) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-(3-phenylpropyl)-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea.

Molecular Properties

Compound Name1-(3-phenylpropyl)-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
PubChem CID30378371
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name1-(3-phenylpropyl)-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
SMILESCN1C(=O)C(C)(C)COc2ccc(NC(=O)NCCCc3ccccc3)cc21
InChIInChI=1S/C22H27N3O3/c1-22(2)15-28-19-12-11-17(14-18(19)25(3)20(22)26)24-21(27)23-13-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-12,14H,7,10,13,15H2,1-3H3,(H2,23,24,27)
InChIKeyVVFDYVSUGODCGX-UHFFFAOYSA-N
XLogP3.82
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-(2-phenylethyl)urea
CID 30379022
1-benzyl-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea
CID 30378635
2-(4-fluorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide
CID 40887250
2-fluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887248
1-[(4-fluorophenyl)methyl]-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
CID 30377298
3-(trifluoromethyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887237
3,4,5-trimethoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887214
1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-[(4-fluorophenyl)methyl]urea
CID 30379191
1-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)-3-(3-phenylpropyl)urea
CID 30376456
1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
CID 30378423
N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)-3-phenylpropanamide
CID 110778369
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2-phenylethanesulfonamide
CID 40958027

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropyl)-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea?
The IUPAC name of 1-(3-phenylpropyl)-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea (CID 30378371) is 1-(3-phenylpropyl)-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea.
What is the SMILES notation for 1-(3-phenylpropyl)-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea?
The canonical SMILES for 1-(3-phenylpropyl)-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea is CN1C(=O)C(C)(C)COc2ccc(NC(=O)NCCCc3ccccc3)cc21.
What is the InChIKey of 1-(3-phenylpropyl)-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea?
The InChIKey is VVFDYVSUGODCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-22(2)15-28-19-12-11-17(14-18(19)25(3)20(22)26)24-21(27)23-13-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-12,14H,7,10,13,15H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-(3-phenylpropyl)-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea?
1-(3-phenylpropyl)-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea has a molecular weight of 381.48 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropyl)-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea is sourced from PubChem (CID 30378371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).