7-(3-amino-3,4,4-trimethylhex-5-enoxy)phenoxazin-3-one

C21H24N2O3 — CID 177394677

IUPAC7-(3-amino-3,4,4-trimethylhex-5-enoxy)phenoxazin-3-one
SMILESC=CC(C)(C)C(C)(N)CCOc1ccc2nc3ccc(=O)cc-3oc2c1
InChIInChI=1S/C21H24N2O3/c1-5-20(2,3)21(4,22)10-11-25-15-7-9-17-19(13-15)26-18-12-14(24)6-8-16(18)23-17/h5-9,12-13H,1,10-11,22H2,2-4H3
InChIKeyHYUCOEWICWZYSF-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.99
Rot. Bonds6

About 7-(3-amino-3,4,4-trimethylhex-5-enoxy)phenoxazin-3-one

7-(3-amino-3,4,4-trimethylhex-5-enoxy)phenoxazin-3-one (PubChem CID 177394677) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 7-(3-amino-3,4,4-trimethylhex-5-enoxy)phenoxazin-3-one.

Molecular Properties

Compound Name7-(3-amino-3,4,4-trimethylhex-5-enoxy)phenoxazin-3-one
PubChem CID177394677
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name7-(3-amino-3,4,4-trimethylhex-5-enoxy)phenoxazin-3-one
SMILESC=CC(C)(C)C(C)(N)CCOc1ccc2nc3ccc(=O)cc-3oc2c1
InChIInChI=1S/C21H24N2O3/c1-5-20(2,3)21(4,22)10-11-25-15-7-9-17-19(13-15)26-18-12-14(24)6-8-16(18)23-17/h5-9,12-13H,1,10-11,22H2,2-4H3
InChIKeyHYUCOEWICWZYSF-UHFFFAOYSA-N
XLogP3.99
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-3,4,4-trimethylhex-5-enoxy)phenoxazin-3-one?
The IUPAC name of 7-(3-amino-3,4,4-trimethylhex-5-enoxy)phenoxazin-3-one (CID 177394677) is 7-(3-amino-3,4,4-trimethylhex-5-enoxy)phenoxazin-3-one.
What is the SMILES notation for 7-(3-amino-3,4,4-trimethylhex-5-enoxy)phenoxazin-3-one?
The canonical SMILES for 7-(3-amino-3,4,4-trimethylhex-5-enoxy)phenoxazin-3-one is C=CC(C)(C)C(C)(N)CCOc1ccc2nc3ccc(=O)cc-3oc2c1.
What is the InChIKey of 7-(3-amino-3,4,4-trimethylhex-5-enoxy)phenoxazin-3-one?
The InChIKey is HYUCOEWICWZYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-5-20(2,3)21(4,22)10-11-25-15-7-9-17-19(13-15)26-18-12-14(24)6-8-16(18)23-17/h5-9,12-13H,1,10-11,22H2,2-4H3.
What are the key properties of 7-(3-amino-3,4,4-trimethylhex-5-enoxy)phenoxazin-3-one?
7-(3-amino-3,4,4-trimethylhex-5-enoxy)phenoxazin-3-one has a molecular weight of 352.43 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-amino-3,4,4-trimethylhex-5-enoxy)phenoxazin-3-one is sourced from PubChem (CID 177394677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).