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

C21H33N3O2 — CID 135998768

IUPACmethyl (4S,5S,6R)-1-ethyl-6-methyl-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate
SMILESCCN1/C(=N\CC(C)C)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C21H33N3O2/c1-6-24-16(4)19(20(25)26-5)18(23-21(24)22-14-15(2)3)13-12-17-10-8-7-9-11-17/h7-11,15-16,18-19H,6,12-14H2,1-5H3,(H,22,23)/t16-,18+,19-/m1/s1
InChIKeyIFSYXAWGAODQOG-NZSAHSFTSA-N
MW359.51 g/mol
LogP3.10
Rot. Bonds7

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

methyl (4S,5S,6R)-1-ethyl-6-methyl-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate (PubChem CID 135998768) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is methyl (4S,5S,6R)-1-ethyl-6-methyl-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S,6R)-1-ethyl-6-methyl-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate
PubChem CID135998768
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Namemethyl (4S,5S,6R)-1-ethyl-6-methyl-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate
SMILESCCN1/C(=N\CC(C)C)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C21H33N3O2/c1-6-24-16(4)19(20(25)26-5)18(23-21(24)22-14-15(2)3)13-12-17-10-8-7-9-11-17/h7-11,15-16,18-19H,6,12-14H2,1-5H3,(H,22,23)/t16-,18+,19-/m1/s1
InChIKeyIFSYXAWGAODQOG-NZSAHSFTSA-N
XLogP3.10
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S,6R)-1-ethyl-6-methyl-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4S,5S,6R)-1-ethyl-6-methyl-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate (CID 135998768) is methyl (4S,5S,6R)-1-ethyl-6-methyl-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4S,5S,6R)-1-ethyl-6-methyl-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4S,5S,6R)-1-ethyl-6-methyl-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate is CCN1/C(=N\CC(C)C)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C.
What is the InChIKey of methyl (4S,5S,6R)-1-ethyl-6-methyl-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate?
The InChIKey is IFSYXAWGAODQOG-NZSAHSFTSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-6-24-16(4)19(20(25)26-5)18(23-21(24)22-14-15(2)3)13-12-17-10-8-7-9-11-17/h7-11,15-16,18-19H,6,12-14H2,1-5H3,(H,22,23)/t16-,18+,19-/m1/s1.
What are the key properties of methyl (4S,5S,6R)-1-ethyl-6-methyl-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate?
methyl (4S,5S,6R)-1-ethyl-6-methyl-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate has a molecular weight of 359.51 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S,6R)-1-ethyl-6-methyl-2-(2-methylpropylimino)-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 135998768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).