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

C22H27N3O2 — CID 135693581

IUPACmethyl (4R,5S,6R)-2-benzylimino-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate
SMILESCCN1/C(=N\Cc2ccccc2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C22H27N3O2/c1-4-25-16(2)19(21(26)27-3)20(18-13-9-6-10-14-18)24-22(25)23-15-17-11-7-5-8-12-17/h5-14,16,19-20H,4,15H2,1-3H3,(H,23,24)/t16-,19-,20+/m1/s1
InChIKeyNRBDUROVHLTIAX-AHRSYUTCSA-N
MW365.48 g/mol
LogP3.39
Rot. Bonds5

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

methyl (4R,5S,6R)-2-benzylimino-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate (PubChem CID 135693581) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is methyl (4R,5S,6R)-2-benzylimino-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S,6R)-2-benzylimino-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate
PubChem CID135693581
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Namemethyl (4R,5S,6R)-2-benzylimino-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate
SMILESCCN1/C(=N\Cc2ccccc2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C22H27N3O2/c1-4-25-16(2)19(21(26)27-3)20(18-13-9-6-10-14-18)24-22(25)23-15-17-11-7-5-8-12-17/h5-14,16,19-20H,4,15H2,1-3H3,(H,23,24)/t16-,19-,20+/m1/s1
InChIKeyNRBDUROVHLTIAX-AHRSYUTCSA-N
XLogP3.39
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.39
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 (4R,5S,6R)-2-benzylimino-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4R,5S,6R)-2-benzylimino-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate (CID 135693581) is methyl (4R,5S,6R)-2-benzylimino-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4R,5S,6R)-2-benzylimino-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4R,5S,6R)-2-benzylimino-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate is CCN1/C(=N\Cc2ccccc2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C.
What is the InChIKey of methyl (4R,5S,6R)-2-benzylimino-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate?
The InChIKey is NRBDUROVHLTIAX-AHRSYUTCSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-4-25-16(2)19(21(26)27-3)20(18-13-9-6-10-14-18)24-22(25)23-15-17-11-7-5-8-12-17/h5-14,16,19-20H,4,15H2,1-3H3,(H,23,24)/t16-,19-,20+/m1/s1.
What are the key properties of methyl (4R,5S,6R)-2-benzylimino-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate?
methyl (4R,5S,6R)-2-benzylimino-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate has a molecular weight of 365.48 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S,6R)-2-benzylimino-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 135693581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).