2-ethyl-7-(iodomethyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one

C17H24INO3 — CID 89423549

IUPAC2-ethyl-7-(iodomethyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one
SMILESCCC1(C)Oc2cc(CI)c(C)cc2N(CCCOC)C1=O
InChIInChI=1S/C17H24INO3/c1-5-17(3)16(20)19(7-6-8-21-4)14-9-12(2)13(11-18)10-15(14)22-17/h9-10H,5-8,11H2,1-4H3
InChIKeyQCUPYIQRYNRJDS-UHFFFAOYSA-N
MW417.29 g/mol
LogP3.86
Rot. Bonds6

About 2-ethyl-7-(iodomethyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one

2-ethyl-7-(iodomethyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one (PubChem CID 89423549) has the molecular formula C17H24INO3 and a molecular weight of 417.29 g/mol. Its IUPAC name is 2-ethyl-7-(iodomethyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-ethyl-7-(iodomethyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one
PubChem CID89423549
Molecular FormulaC17H24INO3
Molecular Weight417.29 g/mol
Exact Mass417.08
IUPAC Name2-ethyl-7-(iodomethyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one
SMILESCCC1(C)Oc2cc(CI)c(C)cc2N(CCCOC)C1=O
InChIInChI=1S/C17H24INO3/c1-5-17(3)16(20)19(7-6-8-21-4)14-9-12(2)13(11-18)10-15(14)22-17/h9-10H,5-8,11H2,1-4H3
InChIKeyQCUPYIQRYNRJDS-UHFFFAOYSA-N
XLogP3.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Piperidin-1-ylethyl)-7-propyl-1,4-benzoxazin-3-one
CID 59630032
7-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-4-methyl-4H-benzo[1,4]oxazin-3-one
CID 10573576
6,7-Dimethyl-4-[2-oxo-2-[3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]-1,4-benzoxazin-3-one
CID 44449079
2,6-Dimethyl-4-(2-oxo-2-pyrrolidin-1-yl-ethyl)-4H-benzo[1,4]oxazin-3-one
CID 3225019
6-tert-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2H-1,4-benzoxazin-3(4H)-one
CID 4613505
7-[4-(3,4-Dimethyl-phenyl)-piperazin-1-ylmethyl]-4H-benzo[1,4]oxazin-3-one
CID 9946469
3-(6-Methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanenitrile
CID 4524694
4-(2,5-Dimethyl-benzyl)-2,6-dimethyl-4H-benzo[1,4]oxazin-3-one
CID 647563
4-[4-(3,4-dihydroisoquinolin-2(1H)-yl)-4-oxobutanoyl]-6-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 3235836
3-(2,6-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(3-isopropoxypropyl)propanamide
CID 3237158
2-ethyl-6-methyl-4-(3-methylbenzyl)-2H-1,4-benzoxazin-3(4H)-one
CID 3237584
ethyl (6-tert-butyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate
CID 3238362

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-(iodomethyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 2-ethyl-7-(iodomethyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one (CID 89423549) is 2-ethyl-7-(iodomethyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-ethyl-7-(iodomethyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2-ethyl-7-(iodomethyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one is CCC1(C)Oc2cc(CI)c(C)cc2N(CCCOC)C1=O.
What is the InChIKey of 2-ethyl-7-(iodomethyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is QCUPYIQRYNRJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24INO3/c1-5-17(3)16(20)19(7-6-8-21-4)14-9-12(2)13(11-18)10-15(14)22-17/h9-10H,5-8,11H2,1-4H3.
What are the key properties of 2-ethyl-7-(iodomethyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one?
2-ethyl-7-(iodomethyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 417.29 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-(iodomethyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 89423549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).