4-(3-methoxypropyl)-2,6-dimethyl-4a,8a-dihydro-1,4-benzoxazin-3-one

C14H21NO3 — CID 143729610

IUPAC4-(3-methoxypropyl)-2,6-dimethyl-4a,8a-dihydro-1,4-benzoxazin-3-one
SMILESCOCCCN1C(=O)C(C)OC2C=CC(C)=CC21
InChIInChI=1S/C14H21NO3/c1-10-5-6-13-12(9-10)15(7-4-8-17-3)14(16)11(2)18-13/h5-6,9,11-13H,4,7-8H2,1-3H3
InChIKeyZBYWOPWQMFFYDD-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.52
Rot. Bonds4

About 4-(3-methoxypropyl)-2,6-dimethyl-4a,8a-dihydro-1,4-benzoxazin-3-one

4-(3-methoxypropyl)-2,6-dimethyl-4a,8a-dihydro-1,4-benzoxazin-3-one (PubChem CID 143729610) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-2,6-dimethyl-4a,8a-dihydro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(3-methoxypropyl)-2,6-dimethyl-4a,8a-dihydro-1,4-benzoxazin-3-one
PubChem CID143729610
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-(3-methoxypropyl)-2,6-dimethyl-4a,8a-dihydro-1,4-benzoxazin-3-one
SMILESCOCCCN1C(=O)C(C)OC2C=CC(C)=CC21
InChIInChI=1S/C14H21NO3/c1-10-5-6-13-12(9-10)15(7-4-8-17-3)14(16)11(2)18-13/h5-6,9,11-13H,4,7-8H2,1-3H3
InChIKeyZBYWOPWQMFFYDD-UHFFFAOYSA-N
XLogP1.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.52
H-Bond Donors ≤ 50
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-(3-methoxypropyl)-2,6-dimethyl-4a,8a-dihydro-1,4-benzoxazin-3-one?
The IUPAC name of 4-(3-methoxypropyl)-2,6-dimethyl-4a,8a-dihydro-1,4-benzoxazin-3-one (CID 143729610) is 4-(3-methoxypropyl)-2,6-dimethyl-4a,8a-dihydro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(3-methoxypropyl)-2,6-dimethyl-4a,8a-dihydro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(3-methoxypropyl)-2,6-dimethyl-4a,8a-dihydro-1,4-benzoxazin-3-one is COCCCN1C(=O)C(C)OC2C=CC(C)=CC21.
What is the InChIKey of 4-(3-methoxypropyl)-2,6-dimethyl-4a,8a-dihydro-1,4-benzoxazin-3-one?
The InChIKey is ZBYWOPWQMFFYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-5-6-13-12(9-10)15(7-4-8-17-3)14(16)11(2)18-13/h5-6,9,11-13H,4,7-8H2,1-3H3.
What are the key properties of 4-(3-methoxypropyl)-2,6-dimethyl-4a,8a-dihydro-1,4-benzoxazin-3-one?
4-(3-methoxypropyl)-2,6-dimethyl-4a,8a-dihydro-1,4-benzoxazin-3-one has a molecular weight of 251.33 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-2,6-dimethyl-4a,8a-dihydro-1,4-benzoxazin-3-one is sourced from PubChem (CID 143729610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).