4-(2-amino-2-methylpropyl)-6-tert-butyl-2-ethyl-1,4-benzoxazin-3-one

C18H28N2O2 — CID 82143232

IUPAC4-(2-amino-2-methylpropyl)-6-tert-butyl-2-ethyl-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccc(C(C)(C)C)cc2N(CC(C)(C)N)C1=O
InChIInChI=1S/C18H28N2O2/c1-7-14-16(21)20(11-18(5,6)19)13-10-12(17(2,3)4)8-9-15(13)22-14/h8-10,14H,7,11,19H2,1-6H3
InChIKeyLGWOYGHPFZCAEU-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.23
Rot. Bonds3

About 4-(2-amino-2-methylpropyl)-6-tert-butyl-2-ethyl-1,4-benzoxazin-3-one

4-(2-amino-2-methylpropyl)-6-tert-butyl-2-ethyl-1,4-benzoxazin-3-one (PubChem CID 82143232) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 4-(2-amino-2-methylpropyl)-6-tert-butyl-2-ethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(2-amino-2-methylpropyl)-6-tert-butyl-2-ethyl-1,4-benzoxazin-3-one
PubChem CID82143232
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name4-(2-amino-2-methylpropyl)-6-tert-butyl-2-ethyl-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccc(C(C)(C)C)cc2N(CC(C)(C)N)C1=O
InChIInChI=1S/C18H28N2O2/c1-7-14-16(21)20(11-18(5,6)19)13-10-12(17(2,3)4)8-9-15(13)22-14/h8-10,14H,7,11,19H2,1-6H3
InChIKeyLGWOYGHPFZCAEU-UHFFFAOYSA-N
XLogP3.23
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-amino-2-methylpropyl)-6-chloro-2-ethyl-1,4-benzoxazin-3-one
CID 82143212
4-(2-aminoethyl)-6-tert-butyl-2-methyl-1,4-benzoxazin-3-one
CID 82142321
4-(2-amino-2-methylpropyl)-6-methyl-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82143210
4-(2-aminoethyl)-2,6-diethyl-1,4-benzoxazin-3-one
CID 82142313
4-(2-amino-2-methylpropyl)-2-methyl-6-nitro-1,4-benzoxazin-3-one
CID 82143236
(2R)-2,4-diethyl-1,4-benzoxazin-3-one
CID 140970605
2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 7080943
2-ethyl-4-(methoxymethyl)-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 82025341
6-(1-amino-2-methylpropan-2-yl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one
CID 115259686
6-amino-2-ethyl-4-(2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 82019372
2-ethyl-6-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 82338367
6-(1-aminopropyl)-2-ethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 82025915

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-methylpropyl)-6-tert-butyl-2-ethyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-(2-amino-2-methylpropyl)-6-tert-butyl-2-ethyl-1,4-benzoxazin-3-one (CID 82143232) is 4-(2-amino-2-methylpropyl)-6-tert-butyl-2-ethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(2-amino-2-methylpropyl)-6-tert-butyl-2-ethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(2-amino-2-methylpropyl)-6-tert-butyl-2-ethyl-1,4-benzoxazin-3-one is CCC1Oc2ccc(C(C)(C)C)cc2N(CC(C)(C)N)C1=O.
What is the InChIKey of 4-(2-amino-2-methylpropyl)-6-tert-butyl-2-ethyl-1,4-benzoxazin-3-one?
The InChIKey is LGWOYGHPFZCAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-7-14-16(21)20(11-18(5,6)19)13-10-12(17(2,3)4)8-9-15(13)22-14/h8-10,14H,7,11,19H2,1-6H3.
What are the key properties of 4-(2-amino-2-methylpropyl)-6-tert-butyl-2-ethyl-1,4-benzoxazin-3-one?
4-(2-amino-2-methylpropyl)-6-tert-butyl-2-ethyl-1,4-benzoxazin-3-one has a molecular weight of 304.43 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-methylpropyl)-6-tert-butyl-2-ethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82143232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).