4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide

C20H21ClN2O3 — CID 22512732

IUPAC4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide
SMILESO=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCCc1ccccc1
InChIInChI=1S/C20H21ClN2O3/c21-16-6-7-18-17(14-16)23(12-13-26-18)20(25)9-8-19(24)22-11-10-15-4-2-1-3-5-15/h1-7,14H,8-13H2,(H,22,24)
InChIKeyJQIOMEXRBMZQOK-UHFFFAOYSA-N
MW372.85 g/mol
LogP3.20
Rot. Bonds6

About 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide

4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide (PubChem CID 22512732) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide
PubChem CID22512732
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide
SMILESO=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCCc1ccccc1
InChIInChI=1S/C20H21ClN2O3/c21-16-6-7-18-17(14-16)23(12-13-26-18)20(25)9-8-19(24)22-11-10-15-4-2-1-3-5-15/h1-7,14H,8-13H2,(H,22,24)
InChIKeyJQIOMEXRBMZQOK-UHFFFAOYSA-N
XLogP3.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide?
The IUPAC name of 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide (CID 22512732) is 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide?
The canonical SMILES for 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide is O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)NCCc1ccccc1.
What is the InChIKey of 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide?
The InChIKey is JQIOMEXRBMZQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c21-16-6-7-18-17(14-16)23(12-13-26-18)20(25)9-8-19(24)22-11-10-15-4-2-1-3-5-15/h1-7,14H,8-13H2,(H,22,24).
What are the key properties of 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide?
4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide has a molecular weight of 372.85 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 22512732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).