(2S,3R,5S,6R)-3,5-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine

C29H32N2O — CID 71453287

IUPAC(2S,3R,5S,6R)-3,5-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine
SMILESC=CCN1[C@H](c2ccccc2)[C@@H](C)/C(=N/OCc2ccccc2)[C@@H](C)[C@@H]1c1ccccc1
InChIInChI=1S/C29H32N2O/c1-4-20-31-28(25-16-10-6-11-17-25)22(2)27(30-32-21-24-14-8-5-9-15-24)23(3)29(31)26-18-12-7-13-19-26/h4-19,22-23,28-29H,1,20-21H2,2-3H3/b30-27-/t22-,23+,28-,29+/m0/s1
InChIKeyUHCRBPBWWYAOOQ-KFBQUEQJSA-N
MW424.59 g/mol
LogP6.82
Rot. Bonds7

About (2S,3R,5S,6R)-3,5-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine

(2S,3R,5S,6R)-3,5-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine (PubChem CID 71453287) has the molecular formula C29H32N2O and a molecular weight of 424.59 g/mol. Its IUPAC name is (2S,3R,5S,6R)-3,5-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine.

Molecular Properties

Compound Name(2S,3R,5S,6R)-3,5-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine
PubChem CID71453287
Molecular FormulaC29H32N2O
Molecular Weight424.59 g/mol
Exact Mass424.25
IUPAC Name(2S,3R,5S,6R)-3,5-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine
SMILESC=CCN1[C@H](c2ccccc2)[C@@H](C)/C(=N/OCc2ccccc2)[C@@H](C)[C@@H]1c1ccccc1
InChIInChI=1S/C29H32N2O/c1-4-20-31-28(25-16-10-6-11-17-25)22(2)27(30-32-21-24-14-8-5-9-15-24)23(3)29(31)26-18-12-7-13-19-26/h4-19,22-23,28-29H,1,20-21H2,2-3H3/b30-27-/t22-,23+,28-,29+/m0/s1
InChIKeyUHCRBPBWWYAOOQ-KFBQUEQJSA-N
XLogP6.82
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 56.82
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 (2S,3R,5S,6R)-3,5-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine?
The IUPAC name of (2S,3R,5S,6R)-3,5-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine (CID 71453287) is (2S,3R,5S,6R)-3,5-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine.
What is the SMILES notation for (2S,3R,5S,6R)-3,5-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine?
The canonical SMILES for (2S,3R,5S,6R)-3,5-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine is C=CCN1[C@H](c2ccccc2)[C@@H](C)/C(=N/OCc2ccccc2)[C@@H](C)[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3R,5S,6R)-3,5-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine?
The InChIKey is UHCRBPBWWYAOOQ-KFBQUEQJSA-N. The full InChI is InChI=1S/C29H32N2O/c1-4-20-31-28(25-16-10-6-11-17-25)22(2)27(30-32-21-24-14-8-5-9-15-24)23(3)29(31)26-18-12-7-13-19-26/h4-19,22-23,28-29H,1,20-21H2,2-3H3/b30-27-/t22-,23+,28-,29+/m0/s1.
What are the key properties of (2S,3R,5S,6R)-3,5-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine?
(2S,3R,5S,6R)-3,5-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine has a molecular weight of 424.59 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,6R)-3,5-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine is sourced from PubChem (CID 71453287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).