methyl (4R,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate

C18H27N3O3 — CID 135871454

IUPACmethyl (4R,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate
SMILESCCN1/C(=N\CCOC)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C18H27N3O3/c1-5-21-13(2)15(17(22)24-4)16(14-9-7-6-8-10-14)20-18(21)19-11-12-23-3/h6-10,13,15-16H,5,11-12H2,1-4H3,(H,19,20)/t13-,15-,16+/m1/s1
InChIKeyXABZTVRZBZFTFX-BMFZPTHFSA-N
MW333.43 g/mol
LogP1.83
Rot. Bonds6

About methyl (4R,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate

methyl (4R,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate (PubChem CID 135871454) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl (4R,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate
PubChem CID135871454
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Namemethyl (4R,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate
SMILESCCN1/C(=N\CCOC)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C18H27N3O3/c1-5-21-13(2)15(17(22)24-4)16(14-9-7-6-8-10-14)20-18(21)19-11-12-23-3/h6-10,13,15-16H,5,11-12H2,1-4H3,(H,19,20)/t13-,15-,16+/m1/s1
InChIKeyXABZTVRZBZFTFX-BMFZPTHFSA-N
XLogP1.83
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4R,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate (CID 135871454) is methyl (4R,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4R,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4R,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate is CCN1/C(=N\CCOC)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C.
What is the InChIKey of methyl (4R,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate?
The InChIKey is XABZTVRZBZFTFX-BMFZPTHFSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-5-21-13(2)15(17(22)24-4)16(14-9-7-6-8-10-14)20-18(21)19-11-12-23-3/h6-10,13,15-16H,5,11-12H2,1-4H3,(H,19,20)/t13-,15-,16+/m1/s1.
What are the key properties of methyl (4R,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate?
methyl (4R,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S,6R)-1-ethyl-2-(2-methoxyethylimino)-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 135871454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).