6-(1-aminopropyl)-2-ethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one

C17H24N2O2 — CID 82025915

IUPAC6-(1-aminopropyl)-2-ethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
SMILESC=C(C)CN1C(=O)C(CC)Oc2ccc(C(N)CC)cc21
InChIInChI=1S/C17H24N2O2/c1-5-13(18)12-7-8-16-14(9-12)19(10-11(3)4)17(20)15(6-2)21-16/h7-9,13,15H,3,5-6,10,18H2,1-2,4H3
InChIKeyNYQGUXYAZROFJJ-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.18
Rot. Bonds5

About 6-(1-aminopropyl)-2-ethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one

6-(1-aminopropyl)-2-ethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one (PubChem CID 82025915) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 6-(1-aminopropyl)-2-ethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-aminopropyl)-2-ethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
PubChem CID82025915
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name6-(1-aminopropyl)-2-ethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
SMILESC=C(C)CN1C(=O)C(CC)Oc2ccc(C(N)CC)cc21
InChIInChI=1S/C17H24N2O2/c1-5-13(18)12-7-8-16-14(9-12)19(10-11(3)4)17(20)15(6-2)21-16/h7-9,13,15H,3,5-6,10,18H2,1-2,4H3
InChIKeyNYQGUXYAZROFJJ-UHFFFAOYSA-N
XLogP3.18
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-aminopropyl)-2-ethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-aminopropyl)-2-ethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one (CID 82025915) is 6-(1-aminopropyl)-2-ethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-aminopropyl)-2-ethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-aminopropyl)-2-ethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one is C=C(C)CN1C(=O)C(CC)Oc2ccc(C(N)CC)cc21.
What is the InChIKey of 6-(1-aminopropyl)-2-ethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
The InChIKey is NYQGUXYAZROFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-5-13(18)12-7-8-16-14(9-12)19(10-11(3)4)17(20)15(6-2)21-16/h7-9,13,15H,3,5-6,10,18H2,1-2,4H3.
What are the key properties of 6-(1-aminopropyl)-2-ethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
6-(1-aminopropyl)-2-ethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one has a molecular weight of 288.39 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminopropyl)-2-ethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82025915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).