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

C21H33N3O3 — CID 135998798

IUPACmethyl (4S,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate
SMILESCCN1/C(=N\CCCOC(C)C)N[C@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C21H33N3O3/c1-6-24-16(4)18(20(25)26-5)19(17-11-8-7-9-12-17)23-21(24)22-13-10-14-27-15(2)3/h7-9,11-12,15-16,18-19H,6,10,13-14H2,1-5H3,(H,22,23)/t16-,18-,19-/m1/s1
InChIKeyYDRNLDNTYMCTTD-BHIYHBOVSA-N
MW375.51 g/mol
LogP3.00
Rot. Bonds8

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

methyl (4S,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate (PubChem CID 135998798) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is methyl (4S,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate
PubChem CID135998798
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Namemethyl (4S,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate
SMILESCCN1/C(=N\CCCOC(C)C)N[C@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C21H33N3O3/c1-6-24-16(4)18(20(25)26-5)19(17-11-8-7-9-12-17)23-21(24)22-13-10-14-27-15(2)3/h7-9,11-12,15-16,18-19H,6,10,13-14H2,1-5H3,(H,22,23)/t16-,18-,19-/m1/s1
InChIKeyYDRNLDNTYMCTTD-BHIYHBOVSA-N
XLogP3.00
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.00
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 (4S,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4S,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate (CID 135998798) is methyl (4S,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4S,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4S,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate is CCN1/C(=N\CCCOC(C)C)N[C@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C.
What is the InChIKey of methyl (4S,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate?
The InChIKey is YDRNLDNTYMCTTD-BHIYHBOVSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-6-24-16(4)18(20(25)26-5)19(17-11-8-7-9-12-17)23-21(24)22-13-10-14-27-15(2)3/h7-9,11-12,15-16,18-19H,6,10,13-14H2,1-5H3,(H,22,23)/t16-,18-,19-/m1/s1.
What are the key properties of methyl (4S,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate?
methyl (4S,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S,6R)-1-ethyl-6-methyl-4-phenyl-2-(3-propan-2-yloxypropylimino)-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 135998798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).