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

C29H32N2O — CID 71451465

IUPAC(E,2S,6S)-3,3-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine
SMILESC=CCN1[C@@H](c2ccccc2)C(C)(C)/C(=N/OCc2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C29H32N2O/c1-4-20-31-26(24-16-10-6-11-17-24)21-27(30-32-22-23-14-8-5-9-15-23)29(2,3)28(31)25-18-12-7-13-19-25/h4-19,26,28H,1,20-22H2,2-3H3/b30-27+/t26-,28-/m0/s1
InChIKeyXVZZQVCLOLOSPF-ZHZFMGIYSA-N
MW424.59 g/mol
LogP6.96
Rot. Bonds7

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

(E,2S,6S)-3,3-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine (PubChem CID 71451465) has the molecular formula C29H32N2O and a molecular weight of 424.59 g/mol. Its IUPAC name is (E,2S,6S)-3,3-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine.

Molecular Properties

Compound Name(E,2S,6S)-3,3-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine
PubChem CID71451465
Molecular FormulaC29H32N2O
Molecular Weight424.59 g/mol
Exact Mass424.25
IUPAC Name(E,2S,6S)-3,3-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine
SMILESC=CCN1[C@@H](c2ccccc2)C(C)(C)/C(=N/OCc2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C29H32N2O/c1-4-20-31-26(24-16-10-6-11-17-24)21-27(30-32-22-23-14-8-5-9-15-23)29(2,3)28(31)25-18-12-7-13-19-25/h4-19,26,28H,1,20-22H2,2-3H3/b30-27+/t26-,28-/m0/s1
InChIKeyXVZZQVCLOLOSPF-ZHZFMGIYSA-N
XLogP6.96
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 ≤ 56.96
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,2S,6S)-3,3-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine?
The IUPAC name of (E,2S,6S)-3,3-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine (CID 71451465) is (E,2S,6S)-3,3-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine.
What is the SMILES notation for (E,2S,6S)-3,3-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine?
The canonical SMILES for (E,2S,6S)-3,3-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine is C=CCN1[C@@H](c2ccccc2)C(C)(C)/C(=N/OCc2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of (E,2S,6S)-3,3-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine?
The InChIKey is XVZZQVCLOLOSPF-ZHZFMGIYSA-N. The full InChI is InChI=1S/C29H32N2O/c1-4-20-31-26(24-16-10-6-11-17-24)21-27(30-32-22-23-14-8-5-9-15-23)29(2,3)28(31)25-18-12-7-13-19-25/h4-19,26,28H,1,20-22H2,2-3H3/b30-27+/t26-,28-/m0/s1.
What are the key properties of (E,2S,6S)-3,3-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine?
(E,2S,6S)-3,3-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine has a molecular weight of 424.59 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,6S)-3,3-dimethyl-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine is sourced from PubChem (CID 71451465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).