1-(6-chloro-5,7,8-trimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(diethylamino)ethanone

C17H25ClN2O2 — CID 42625431

IUPAC1-(6-chloro-5,7,8-trimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(diethylamino)ethanone
SMILESCCN(CC)CC(=O)N1CCOc2c(C)c(C)c(Cl)c(C)c21
InChIInChI=1S/C17H25ClN2O2/c1-6-19(7-2)10-14(21)20-8-9-22-17-12(4)11(3)15(18)13(5)16(17)20/h6-10H2,1-5H3
InChIKeyBTLRCZJGVNQAQO-UHFFFAOYSA-N
MW324.85 g/mol
LogP3.33
Rot. Bonds4

About 1-(6-chloro-5,7,8-trimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(diethylamino)ethanone

1-(6-chloro-5,7,8-trimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(diethylamino)ethanone (PubChem CID 42625431) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is 1-(6-chloro-5,7,8-trimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(diethylamino)ethanone.

Molecular Properties

Compound Name1-(6-chloro-5,7,8-trimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(diethylamino)ethanone
PubChem CID42625431
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name1-(6-chloro-5,7,8-trimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(diethylamino)ethanone
SMILESCCN(CC)CC(=O)N1CCOc2c(C)c(C)c(Cl)c(C)c21
InChIInChI=1S/C17H25ClN2O2/c1-6-19(7-2)10-14(21)20-8-9-22-17-12(4)11(3)15(18)13(5)16(17)20/h6-10H2,1-5H3
InChIKeyBTLRCZJGVNQAQO-UHFFFAOYSA-N
XLogP3.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-5,7,8-trimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(diethylamino)ethanone?
The IUPAC name of 1-(6-chloro-5,7,8-trimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(diethylamino)ethanone (CID 42625431) is 1-(6-chloro-5,7,8-trimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(diethylamino)ethanone.
What is the SMILES notation for 1-(6-chloro-5,7,8-trimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(diethylamino)ethanone?
The canonical SMILES for 1-(6-chloro-5,7,8-trimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(diethylamino)ethanone is CCN(CC)CC(=O)N1CCOc2c(C)c(C)c(Cl)c(C)c21.
What is the InChIKey of 1-(6-chloro-5,7,8-trimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(diethylamino)ethanone?
The InChIKey is BTLRCZJGVNQAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-6-19(7-2)10-14(21)20-8-9-22-17-12(4)11(3)15(18)13(5)16(17)20/h6-10H2,1-5H3.
What are the key properties of 1-(6-chloro-5,7,8-trimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(diethylamino)ethanone?
1-(6-chloro-5,7,8-trimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(diethylamino)ethanone has a molecular weight of 324.85 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-5,7,8-trimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(diethylamino)ethanone is sourced from PubChem (CID 42625431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).