4-(4-aminobutyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one

C18H28N2O2 — CID 82142447

IUPAC4-(4-aminobutyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one
SMILESCC(C)c1ccc2c(c1)N(CCCCN)C(=O)C(C(C)C)O2
InChIInChI=1S/C18H28N2O2/c1-12(2)14-7-8-16-15(11-14)20(10-6-5-9-19)18(21)17(22-16)13(3)4/h7-8,11-13,17H,5-6,9-10,19H2,1-4H3
InChIKeyYDHFMIBWQYNKCY-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.30
Rot. Bonds6

About 4-(4-aminobutyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one

4-(4-aminobutyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one (PubChem CID 82142447) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 4-(4-aminobutyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(4-aminobutyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one
PubChem CID82142447
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name4-(4-aminobutyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one
SMILESCC(C)c1ccc2c(c1)N(CCCCN)C(=O)C(C(C)C)O2
InChIInChI=1S/C18H28N2O2/c1-12(2)14-7-8-16-15(11-14)20(10-6-5-9-19)18(21)17(22-16)13(3)4/h7-8,11-13,17H,5-6,9-10,19H2,1-4H3
InChIKeyYDHFMIBWQYNKCY-UHFFFAOYSA-N
XLogP3.30
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-(4-aminobutyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one (CID 82142447) is 4-(4-aminobutyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(4-aminobutyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(4-aminobutyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one is CC(C)c1ccc2c(c1)N(CCCCN)C(=O)C(C(C)C)O2.
What is the InChIKey of 4-(4-aminobutyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one?
The InChIKey is YDHFMIBWQYNKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-12(2)14-7-8-16-15(11-14)20(10-6-5-9-19)18(21)17(22-16)13(3)4/h7-8,11-13,17H,5-6,9-10,19H2,1-4H3.
What are the key properties of 4-(4-aminobutyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one?
4-(4-aminobutyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one has a molecular weight of 304.43 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutyl)-2,6-di(propan-2-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82142447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).