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

C28H28Cl2N2O — CID 71449652

IUPAC(E,2R,3S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine
SMILESC=CCN1[C@H](c2ccc(Cl)cc2)C/C(=N\OCc2ccccc2)[C@@H](C)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H28Cl2N2O/c1-3-17-32-27(22-9-13-24(29)14-10-22)18-26(31-33-19-21-7-5-4-6-8-21)20(2)28(32)23-11-15-25(30)16-12-23/h3-16,20,27-28H,1,17-19H2,2H3/b31-26+/t20-,27+,28-/m1/s1
InChIKeyHYHBRDLOXQSGFQ-GMTDJDTASA-N
MW479.45 g/mol
LogP7.88
Rot. Bonds7

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

(E,2R,3S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine (PubChem CID 71449652) has the molecular formula C28H28Cl2N2O and a molecular weight of 479.45 g/mol. Its IUPAC name is (E,2R,3S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine.

Molecular Properties

Compound Name(E,2R,3S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine
PubChem CID71449652
Molecular FormulaC28H28Cl2N2O
Molecular Weight479.45 g/mol
Exact Mass478.16
IUPAC Name(E,2R,3S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine
SMILESC=CCN1[C@H](c2ccc(Cl)cc2)C/C(=N\OCc2ccccc2)[C@@H](C)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H28Cl2N2O/c1-3-17-32-27(22-9-13-24(29)14-10-22)18-26(31-33-19-21-7-5-4-6-8-21)20(2)28(32)23-11-15-25(30)16-12-23/h3-16,20,27-28H,1,17-19H2,2H3/b31-26+/t20-,27+,28-/m1/s1
InChIKeyHYHBRDLOXQSGFQ-GMTDJDTASA-N
XLogP7.88
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 57.88
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)-2,6-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine?
The IUPAC name of (E,2R,3S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine (CID 71449652) is (E,2R,3S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine.
What is the SMILES notation for (E,2R,3S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine?
The canonical SMILES for (E,2R,3S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine is C=CCN1[C@H](c2ccc(Cl)cc2)C/C(=N\OCc2ccccc2)[C@@H](C)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (E,2R,3S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine?
The InChIKey is HYHBRDLOXQSGFQ-GMTDJDTASA-N. The full InChI is InChI=1S/C28H28Cl2N2O/c1-3-17-32-27(22-9-13-24(29)14-10-22)18-26(31-33-19-21-7-5-4-6-8-21)20(2)28(32)23-11-15-25(30)16-12-23/h3-16,20,27-28H,1,17-19H2,2H3/b31-26+/t20-,27+,28-/m1/s1.
What are the key properties of (E,2R,3S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine?
(E,2R,3S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine has a molecular weight of 479.45 g/mol, XLogP of 7.88, 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)-2,6-bis(4-chlorophenyl)-3-methyl-N-phenylmethoxy-1-prop-2-enylpiperidin-4-imine is sourced from PubChem (CID 71449652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).