4-[4-(dimethylamino)phenyl]-9-ethoxy-5H-1,4-benzoxazepin-3-one

C19H22N2O3 — CID 53335566

IUPAC4-[4-(dimethylamino)phenyl]-9-ethoxy-5H-1,4-benzoxazepin-3-one
SMILESCCOc1cccc2c1OCC(=O)N(c1ccc(N(C)C)cc1)C2
InChIInChI=1S/C19H22N2O3/c1-4-23-17-7-5-6-14-12-21(18(22)13-24-19(14)17)16-10-8-15(9-11-16)20(2)3/h5-11H,4,12-13H2,1-3H3
InChIKeyOTUYOQNKYQQEIG-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.08
Rot. Bonds4

About 4-[4-(dimethylamino)phenyl]-9-ethoxy-5H-1,4-benzoxazepin-3-one

4-[4-(dimethylamino)phenyl]-9-ethoxy-5H-1,4-benzoxazepin-3-one (PubChem CID 53335566) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-9-ethoxy-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-9-ethoxy-5H-1,4-benzoxazepin-3-one
PubChem CID53335566
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name4-[4-(dimethylamino)phenyl]-9-ethoxy-5H-1,4-benzoxazepin-3-one
SMILESCCOc1cccc2c1OCC(=O)N(c1ccc(N(C)C)cc1)C2
InChIInChI=1S/C19H22N2O3/c1-4-23-17-7-5-6-14-12-21(18(22)13-24-19(14)17)16-10-8-15(9-11-16)20(2)3/h5-11H,4,12-13H2,1-3H3
InChIKeyOTUYOQNKYQQEIG-UHFFFAOYSA-N
XLogP3.08
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-9-ethoxy-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-9-ethoxy-5H-1,4-benzoxazepin-3-one (CID 53335566) is 4-[4-(dimethylamino)phenyl]-9-ethoxy-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-9-ethoxy-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-9-ethoxy-5H-1,4-benzoxazepin-3-one is CCOc1cccc2c1OCC(=O)N(c1ccc(N(C)C)cc1)C2.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-9-ethoxy-5H-1,4-benzoxazepin-3-one?
The InChIKey is OTUYOQNKYQQEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-4-23-17-7-5-6-14-12-21(18(22)13-24-19(14)17)16-10-8-15(9-11-16)20(2)3/h5-11H,4,12-13H2,1-3H3.
What are the key properties of 4-[4-(dimethylamino)phenyl]-9-ethoxy-5H-1,4-benzoxazepin-3-one?
4-[4-(dimethylamino)phenyl]-9-ethoxy-5H-1,4-benzoxazepin-3-one has a molecular weight of 326.40 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-9-ethoxy-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 53335566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).