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

C27H28N2O — CID 71458655

IUPAC(2R,6S)-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine
SMILESC=CCN1[C@@H](c2ccccc2)C/C(=N/OCc2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C27H28N2O/c1-2-18-29-26(23-14-8-4-9-15-23)19-25(20-27(29)24-16-10-5-11-17-24)28-30-21-22-12-6-3-7-13-22/h2-17,26-27H,1,18-21H2/b28-25-/t26-,27+/m1/s1
InChIKeyYKBYDXKDAXFCTR-QPVQHMNXSA-N
MW396.53 g/mol
LogP6.32
Rot. Bonds7

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

(2R,6S)-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine (PubChem CID 71458655) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is (2R,6S)-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine.

Molecular Properties

Compound Name(2R,6S)-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine
PubChem CID71458655
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name(2R,6S)-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine
SMILESC=CCN1[C@@H](c2ccccc2)C/C(=N/OCc2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C27H28N2O/c1-2-18-29-26(23-14-8-4-9-15-23)19-25(20-27(29)24-16-10-5-11-17-24)28-30-21-22-12-6-3-7-13-22/h2-17,26-27H,1,18-21H2/b28-25-/t26-,27+/m1/s1
InChIKeyYKBYDXKDAXFCTR-QPVQHMNXSA-N
XLogP6.32
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.32
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 (2R,6S)-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine?
The IUPAC name of (2R,6S)-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine (CID 71458655) is (2R,6S)-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine.
What is the SMILES notation for (2R,6S)-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine?
The canonical SMILES for (2R,6S)-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine is C=CCN1[C@@H](c2ccccc2)C/C(=N/OCc2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of (2R,6S)-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine?
The InChIKey is YKBYDXKDAXFCTR-QPVQHMNXSA-N. The full InChI is InChI=1S/C27H28N2O/c1-2-18-29-26(23-14-8-4-9-15-23)19-25(20-27(29)24-16-10-5-11-17-24)28-30-21-22-12-6-3-7-13-22/h2-17,26-27H,1,18-21H2/b28-25-/t26-,27+/m1/s1.
What are the key properties of (2R,6S)-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine?
(2R,6S)-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine has a molecular weight of 396.53 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-diphenyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine is sourced from PubChem (CID 71458655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).