2-methyl-6-[4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]phenoxy]hexan-3-one

C19H29NO2 — CID 58313394

IUPAC2-methyl-6-[4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]phenoxy]hexan-3-one
SMILESC/C(=N\CC(C)C)c1ccc(OCCCC(=O)C(C)C)cc1
InChIInChI=1S/C19H29NO2/c1-14(2)13-20-16(5)17-8-10-18(11-9-17)22-12-6-7-19(21)15(3)4/h8-11,14-15H,6-7,12-13H2,1-5H3/b20-16+
InChIKeyUBMWVJDSWZDJDU-CAPFRKAQSA-N
MW303.45 g/mol
LogP4.54
Rot. Bonds9

About 2-methyl-6-[4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]phenoxy]hexan-3-one

2-methyl-6-[4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]phenoxy]hexan-3-one (PubChem CID 58313394) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 2-methyl-6-[4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]phenoxy]hexan-3-one.

Molecular Properties

Compound Name2-methyl-6-[4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]phenoxy]hexan-3-one
PubChem CID58313394
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name2-methyl-6-[4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]phenoxy]hexan-3-one
SMILESC/C(=N\CC(C)C)c1ccc(OCCCC(=O)C(C)C)cc1
InChIInChI=1S/C19H29NO2/c1-14(2)13-20-16(5)17-8-10-18(11-9-17)22-12-6-7-19(21)15(3)4/h8-11,14-15H,6-7,12-13H2,1-5H3/b20-16+
InChIKeyUBMWVJDSWZDJDU-CAPFRKAQSA-N
XLogP4.54
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

alpha-(4-dodecyloxyphenyl)-N-tert-butyl nitrone
CID 6439565
(E)-N-methoxy-1-(4-phenylmethoxyphenyl)ethanimine
CID 5967033
1-(4-methoxyphenyl)-N-methylethanimine
CID 85579386
N-tert-butyl-1-(4-ethoxyphenyl)methanimine oxide
CID 22959298
(E)-N,N'-diethoxy-1-(4-propan-2-yloxyphenyl)propane-1,3-diimine
CID 76316750
(E)-1-(4-butoxyphenyl)-N,N'-diethoxypropane-1,3-diimine
CID 76327665
(E)-N,N'-diethoxy-1-(4-ethoxyphenyl)propane-1,3-diimine
CID 76331329
(E)-1-(4-ethoxyphenyl)-N,N'-dimethoxypropane-1,3-diimine
CID 76334917
1-(4-ethoxyphenyl)-2,2,2-trifluoro-N-methylethanimine
CID 21020679
(E)-N-ethoxy-1-[2-fluoro-4-(2-methylidenebutoxy)phenyl]propan-1-imine
CID 57985868
1-[(2S)-5-[4-[(2-fluorophenyl)methoxy]phenyl]-3,4-dihydro-2H-pyrrol-2-yl]ethanone
CID 59335321
N-ethoxy-1-[2-fluoro-4-(2-methylidenebutoxy)phenyl]propan-1-imine
CID 76696796

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]phenoxy]hexan-3-one?
The IUPAC name of 2-methyl-6-[4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]phenoxy]hexan-3-one (CID 58313394) is 2-methyl-6-[4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]phenoxy]hexan-3-one.
What is the SMILES notation for 2-methyl-6-[4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]phenoxy]hexan-3-one?
The canonical SMILES for 2-methyl-6-[4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]phenoxy]hexan-3-one is C/C(=N\CC(C)C)c1ccc(OCCCC(=O)C(C)C)cc1.
What is the InChIKey of 2-methyl-6-[4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]phenoxy]hexan-3-one?
The InChIKey is UBMWVJDSWZDJDU-CAPFRKAQSA-N. The full InChI is InChI=1S/C19H29NO2/c1-14(2)13-20-16(5)17-8-10-18(11-9-17)22-12-6-7-19(21)15(3)4/h8-11,14-15H,6-7,12-13H2,1-5H3/b20-16+.
What are the key properties of 2-methyl-6-[4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]phenoxy]hexan-3-one?
2-methyl-6-[4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]phenoxy]hexan-3-one has a molecular weight of 303.45 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]phenoxy]hexan-3-one is sourced from PubChem (CID 58313394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).