(E)-8,9,9,9-tetradeuterio-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-(trideuteriomethyl)non-6-enamide

C18H27NO3 — CID 171391573

IUPAC(E)-8,9,9,9-tetradeuterio-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-(trideuteriomethyl)non-6-enamide
SMILES[2H]C([2H])([2H])C([2H])(/C=C/CCCCC(=O)NCc1ccc(O)c(OC)c1)C([2H])([2H])[2H]
InChIInChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+/i1D3,2D3,14D
InChIKeyYKPUWZUDDOIDPM-RWAWRPPCSA-N
MW312.46 g/mol
LogP3.79
Rot. Bonds11

About (E)-8,9,9,9-tetradeuterio-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-(trideuteriomethyl)non-6-enamide

(E)-8,9,9,9-tetradeuterio-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-(trideuteriomethyl)non-6-enamide (PubChem CID 171391573) has the molecular formula C18H27NO3 and a molecular weight of 312.46 g/mol. Its IUPAC name is (E)-8,9,9,9-tetradeuterio-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-(trideuteriomethyl)non-6-enamide.

Molecular Properties

Compound Name(E)-8,9,9,9-tetradeuterio-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-(trideuteriomethyl)non-6-enamide
PubChem CID171391573
Molecular FormulaC18H27NO3
Molecular Weight312.46 g/mol
Exact Mass312.24
IUPAC Name(E)-8,9,9,9-tetradeuterio-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-(trideuteriomethyl)non-6-enamide
SMILES[2H]C([2H])([2H])C([2H])(/C=C/CCCCC(=O)NCc1ccc(O)c(OC)c1)C([2H])([2H])[2H]
InChIInChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+/i1D3,2D3,14D
InChIKeyYKPUWZUDDOIDPM-RWAWRPPCSA-N
XLogP3.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-8,9,9,9-tetradeuterio-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-(trideuteriomethyl)non-6-enamide with MolForge

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Related Compounds

8-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]non-6-enamide
CID 162817846
4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
CID 174887976
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
CID 2998
2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
CID 141159434
(E)-N-[[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-8-methylnon-6-enamide
CID 121355253
N-[(4-hydroxy-3-methoxyphenyl)methyl]heptanamide acetate
CID 20976476
N-[(4-hydroxy-3-methoxyphenyl)methyl]undec-10-ynamide
CID 3032050
N-[(4-hydroxy-3-methoxyphenyl)methyl]oct-6-ynamide
CID 156856949
N-[(4-hydroxy-3-methoxyphenyl)methyl]non-6-ynamide
CID 156856948
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
CID 130380968
ethanol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide;2-methylbutane;propan-2-ol
CID 174965538
[2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358660

Frequently Asked Questions

What is the IUPAC name of (E)-8,9,9,9-tetradeuterio-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-(trideuteriomethyl)non-6-enamide?
The IUPAC name of (E)-8,9,9,9-tetradeuterio-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-(trideuteriomethyl)non-6-enamide (CID 171391573) is (E)-8,9,9,9-tetradeuterio-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-(trideuteriomethyl)non-6-enamide.
What is the SMILES notation for (E)-8,9,9,9-tetradeuterio-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-(trideuteriomethyl)non-6-enamide?
The canonical SMILES for (E)-8,9,9,9-tetradeuterio-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-(trideuteriomethyl)non-6-enamide is [2H]C([2H])([2H])C([2H])(/C=C/CCCCC(=O)NCc1ccc(O)c(OC)c1)C([2H])([2H])[2H].
What is the InChIKey of (E)-8,9,9,9-tetradeuterio-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-(trideuteriomethyl)non-6-enamide?
The InChIKey is YKPUWZUDDOIDPM-RWAWRPPCSA-N. The full InChI is InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+/i1D3,2D3,14D.
What are the key properties of (E)-8,9,9,9-tetradeuterio-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-(trideuteriomethyl)non-6-enamide?
(E)-8,9,9,9-tetradeuterio-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-(trideuteriomethyl)non-6-enamide has a molecular weight of 312.46 g/mol, XLogP of 3.79, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8,9,9,9-tetradeuterio-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-(trideuteriomethyl)non-6-enamide is sourced from PubChem (CID 171391573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).