2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-hydroxy-4-methylpentyl)acetamide

C16H23ClN2O3 — CID 111540254

IUPAC2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-hydroxy-4-methylpentyl)acetamide
SMILESCC(C)C(O)CCNC(=O)CN1CCOc2ccc(Cl)cc21
InChIInChI=1S/C16H23ClN2O3/c1-11(2)14(20)5-6-18-16(21)10-19-7-8-22-15-4-3-12(17)9-13(15)19/h3-4,9,11,14,20H,5-8,10H2,1-2H3,(H,18,21)
InChIKeyZVKBOXUFTOIZLS-UHFFFAOYSA-N
MW326.82 g/mol
LogP2.06
Rot. Bonds6

About 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-hydroxy-4-methylpentyl)acetamide

2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-hydroxy-4-methylpentyl)acetamide (PubChem CID 111540254) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-hydroxy-4-methylpentyl)acetamide.

Molecular Properties

Compound Name2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-hydroxy-4-methylpentyl)acetamide
PubChem CID111540254
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-hydroxy-4-methylpentyl)acetamide
SMILESCC(C)C(O)CCNC(=O)CN1CCOc2ccc(Cl)cc21
InChIInChI=1S/C16H23ClN2O3/c1-11(2)14(20)5-6-18-16(21)10-19-7-8-22-15-4-3-12(17)9-13(15)19/h3-4,9,11,14,20H,5-8,10H2,1-2H3,(H,18,21)
InChIKeyZVKBOXUFTOIZLS-UHFFFAOYSA-N
XLogP2.06
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-imidazol-1-ylpropyl)acetamide
CID 71984676
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide
CID 110001775
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1H-imidazol-2-ylmethyl)acetamide
CID 71984268
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-methylpyrimidin-2-yl)acetamide
CID 126770757
4-[2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)acetyl]morpholine-2-carboxylic acid
CID 126770019
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide
CID 39067301
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-methoxyethyl)acetamide
CID 39067403
6-chloro-N,N-diethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 110639469
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 39067406
N-butyl-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 15995960
2-chloro-1-[4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
CID 82340103
4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide
CID 22512732

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-hydroxy-4-methylpentyl)acetamide?
The IUPAC name of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-hydroxy-4-methylpentyl)acetamide (CID 111540254) is 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-hydroxy-4-methylpentyl)acetamide.
What is the SMILES notation for 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-hydroxy-4-methylpentyl)acetamide?
The canonical SMILES for 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-hydroxy-4-methylpentyl)acetamide is CC(C)C(O)CCNC(=O)CN1CCOc2ccc(Cl)cc21.
What is the InChIKey of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-hydroxy-4-methylpentyl)acetamide?
The InChIKey is ZVKBOXUFTOIZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-11(2)14(20)5-6-18-16(21)10-19-7-8-22-15-4-3-12(17)9-13(15)19/h3-4,9,11,14,20H,5-8,10H2,1-2H3,(H,18,21).
What are the key properties of 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-hydroxy-4-methylpentyl)acetamide?
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-hydroxy-4-methylpentyl)acetamide has a molecular weight of 326.82 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-hydroxy-4-methylpentyl)acetamide is sourced from PubChem (CID 111540254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).