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

C21H23ClN2O3 — CID 22512793

IUPAC4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(1-phenylethyl)butanamide
SMILESCC1CN(C(=O)CCC(=O)NC(C)c2ccccc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C21H23ClN2O3/c1-14-13-24(18-12-17(22)8-9-19(18)27-14)21(26)11-10-20(25)23-15(2)16-6-4-3-5-7-16/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,23,25)
InChIKeyXFVLKMXRPHNVFH-UHFFFAOYSA-N
MW386.88 g/mol
LogP4.11
Rot. Bonds5

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

4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(1-phenylethyl)butanamide (PubChem CID 22512793) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(1-phenylethyl)butanamide.

Molecular Properties

Compound Name4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(1-phenylethyl)butanamide
PubChem CID22512793
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(1-phenylethyl)butanamide
SMILESCC1CN(C(=O)CCC(=O)NC(C)c2ccccc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C21H23ClN2O3/c1-14-13-24(18-12-17(22)8-9-19(18)27-14)21(26)11-10-20(25)23-15(2)16-6-4-3-5-7-16/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,23,25)
InChIKeyXFVLKMXRPHNVFH-UHFFFAOYSA-N
XLogP4.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.11
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-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(1-phenylethyl)butanamide?
The IUPAC name of 4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(1-phenylethyl)butanamide (CID 22512793) is 4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(1-phenylethyl)butanamide.
What is the SMILES notation for 4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(1-phenylethyl)butanamide?
The canonical SMILES for 4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(1-phenylethyl)butanamide is CC1CN(C(=O)CCC(=O)NC(C)c2ccccc2)c2cc(Cl)ccc2O1.
What is the InChIKey of 4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(1-phenylethyl)butanamide?
The InChIKey is XFVLKMXRPHNVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-14-13-24(18-12-17(22)8-9-19(18)27-14)21(26)11-10-20(25)23-15(2)16-6-4-3-5-7-16/h3-9,12,14-15H,10-11,13H2,1-2H3,(H,23,25).
What are the key properties of 4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(1-phenylethyl)butanamide?
4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(1-phenylethyl)butanamide has a molecular weight of 386.88 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(1-phenylethyl)butanamide is sourced from PubChem (CID 22512793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).