2-(diethylamino)-1-(2,2,5,7,8-pentamethyl-3H-1,4-benzoxazin-4-yl)ethanone

C19H30N2O2 — CID 42625685

IUPAC2-(diethylamino)-1-(2,2,5,7,8-pentamethyl-3H-1,4-benzoxazin-4-yl)ethanone
SMILESCCN(CC)CC(=O)N1CC(C)(C)Oc2c(C)c(C)cc(C)c21
InChIInChI=1S/C19H30N2O2/c1-8-20(9-2)11-16(22)21-12-19(6,7)23-18-15(5)13(3)10-14(4)17(18)21/h10H,8-9,11-12H2,1-7H3
InChIKeySKKMSHAZIKELNS-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.46
Rot. Bonds4

About 2-(diethylamino)-1-(2,2,5,7,8-pentamethyl-3H-1,4-benzoxazin-4-yl)ethanone

2-(diethylamino)-1-(2,2,5,7,8-pentamethyl-3H-1,4-benzoxazin-4-yl)ethanone (PubChem CID 42625685) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-(diethylamino)-1-(2,2,5,7,8-pentamethyl-3H-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

Compound Name2-(diethylamino)-1-(2,2,5,7,8-pentamethyl-3H-1,4-benzoxazin-4-yl)ethanone
PubChem CID42625685
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name2-(diethylamino)-1-(2,2,5,7,8-pentamethyl-3H-1,4-benzoxazin-4-yl)ethanone
SMILESCCN(CC)CC(=O)N1CC(C)(C)Oc2c(C)c(C)cc(C)c21
InChIInChI=1S/C19H30N2O2/c1-8-20(9-2)11-16(22)21-12-19(6,7)23-18-15(5)13(3)10-14(4)17(18)21/h10H,8-9,11-12H2,1-7H3
InChIKeySKKMSHAZIKELNS-UHFFFAOYSA-N
XLogP3.46
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-1-(2,2,5,7,8-pentamethyl-3H-1,4-benzoxazin-4-yl)ethanone?
The IUPAC name of 2-(diethylamino)-1-(2,2,5,7,8-pentamethyl-3H-1,4-benzoxazin-4-yl)ethanone (CID 42625685) is 2-(diethylamino)-1-(2,2,5,7,8-pentamethyl-3H-1,4-benzoxazin-4-yl)ethanone.
What is the SMILES notation for 2-(diethylamino)-1-(2,2,5,7,8-pentamethyl-3H-1,4-benzoxazin-4-yl)ethanone?
The canonical SMILES for 2-(diethylamino)-1-(2,2,5,7,8-pentamethyl-3H-1,4-benzoxazin-4-yl)ethanone is CCN(CC)CC(=O)N1CC(C)(C)Oc2c(C)c(C)cc(C)c21.
What is the InChIKey of 2-(diethylamino)-1-(2,2,5,7,8-pentamethyl-3H-1,4-benzoxazin-4-yl)ethanone?
The InChIKey is SKKMSHAZIKELNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-8-20(9-2)11-16(22)21-12-19(6,7)23-18-15(5)13(3)10-14(4)17(18)21/h10H,8-9,11-12H2,1-7H3.
What are the key properties of 2-(diethylamino)-1-(2,2,5,7,8-pentamethyl-3H-1,4-benzoxazin-4-yl)ethanone?
2-(diethylamino)-1-(2,2,5,7,8-pentamethyl-3H-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 318.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-1-(2,2,5,7,8-pentamethyl-3H-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 42625685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).