(E,2R,3S,6S)-3-methyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine

C28H30N2O — CID 71460471

IUPAC(E,2R,3S,6S)-3-methyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine
SMILESC=CCN1[C@H](c2ccccc2)C/C(=N\OCc2ccccc2)[C@@H](C)[C@@H]1c1ccccc1
InChIInChI=1S/C28H30N2O/c1-3-19-30-27(24-15-9-5-10-16-24)20-26(29-31-21-23-13-7-4-8-14-23)22(2)28(30)25-17-11-6-12-18-25/h3-18,22,27-28H,1,19-21H2,2H3/b29-26+/t22-,27+,28-/m1/s1
InChIKeyYHHOJYNEDNTXPM-MVMYERTDSA-N
MW410.56 g/mol
LogP6.57
Rot. Bonds7

About (E,2R,3S,6S)-3-methyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine

(E,2R,3S,6S)-3-methyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine (PubChem CID 71460471) has the molecular formula C28H30N2O and a molecular weight of 410.56 g/mol. Its IUPAC name is (E,2R,3S,6S)-3-methyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine.

Molecular Properties

Compound Name(E,2R,3S,6S)-3-methyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine
PubChem CID71460471
Molecular FormulaC28H30N2O
Molecular Weight410.56 g/mol
Exact Mass410.24
IUPAC Name(E,2R,3S,6S)-3-methyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine
SMILESC=CCN1[C@H](c2ccccc2)C/C(=N\OCc2ccccc2)[C@@H](C)[C@@H]1c1ccccc1
InChIInChI=1S/C28H30N2O/c1-3-19-30-27(24-15-9-5-10-16-24)20-26(29-31-21-23-13-7-4-8-14-23)22(2)28(30)25-17-11-6-12-18-25/h3-18,22,27-28H,1,19-21H2,2H3/b29-26+/t22-,27+,28-/m1/s1
InChIKeyYHHOJYNEDNTXPM-MVMYERTDSA-N
XLogP6.57
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3S,6S)-3-methyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine?
The IUPAC name of (E,2R,3S,6S)-3-methyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine (CID 71460471) is (E,2R,3S,6S)-3-methyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine.
What is the SMILES notation for (E,2R,3S,6S)-3-methyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine?
The canonical SMILES for (E,2R,3S,6S)-3-methyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine is C=CCN1[C@H](c2ccccc2)C/C(=N\OCc2ccccc2)[C@@H](C)[C@@H]1c1ccccc1.
What is the InChIKey of (E,2R,3S,6S)-3-methyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine?
The InChIKey is YHHOJYNEDNTXPM-MVMYERTDSA-N. The full InChI is InChI=1S/C28H30N2O/c1-3-19-30-27(24-15-9-5-10-16-24)20-26(29-31-21-23-13-7-4-8-14-23)22(2)28(30)25-17-11-6-12-18-25/h3-18,22,27-28H,1,19-21H2,2H3/b29-26+/t22-,27+,28-/m1/s1.
What are the key properties of (E,2R,3S,6S)-3-methyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine?
(E,2R,3S,6S)-3-methyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine has a molecular weight of 410.56 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S,6S)-3-methyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine is sourced from PubChem (CID 71460471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).