(E,2S,3R,6R)-N-[(2-chlorophenyl)methoxy]-1,3-dimethyl-2,6-diphenylpiperidin-4-imine

C26H27ClN2O — CID 139083995

IUPAC(E,2S,3R,6R)-N-[(2-chlorophenyl)methoxy]-1,3-dimethyl-2,6-diphenylpiperidin-4-imine
SMILESC[C@H]1/C(=N/OCc2ccccc2Cl)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1
InChIInChI=1S/C26H27ClN2O/c1-19-24(28-30-18-22-15-9-10-16-23(22)27)17-25(20-11-5-3-6-12-20)29(2)26(19)21-13-7-4-8-14-21/h3-16,19,25-26H,17-18H2,1-2H3/b28-24+/t19-,25+,26-/m0/s1
InChIKeyIHYVQJRAGJCQFG-LKGNKYOESA-N
MW418.97 g/mol
LogP6.67
Rot. Bonds5

About (E,2S,3R,6R)-N-[(2-chlorophenyl)methoxy]-1,3-dimethyl-2,6-diphenylpiperidin-4-imine

(E,2S,3R,6R)-N-[(2-chlorophenyl)methoxy]-1,3-dimethyl-2,6-diphenylpiperidin-4-imine (PubChem CID 139083995) has the molecular formula C26H27ClN2O and a molecular weight of 418.97 g/mol. Its IUPAC name is (E,2S,3R,6R)-N-[(2-chlorophenyl)methoxy]-1,3-dimethyl-2,6-diphenylpiperidin-4-imine.

Molecular Properties

Compound Name(E,2S,3R,6R)-N-[(2-chlorophenyl)methoxy]-1,3-dimethyl-2,6-diphenylpiperidin-4-imine
PubChem CID139083995
Molecular FormulaC26H27ClN2O
Molecular Weight418.97 g/mol
Exact Mass418.18
IUPAC Name(E,2S,3R,6R)-N-[(2-chlorophenyl)methoxy]-1,3-dimethyl-2,6-diphenylpiperidin-4-imine
SMILESC[C@H]1/C(=N/OCc2ccccc2Cl)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1
InChIInChI=1S/C26H27ClN2O/c1-19-24(28-30-18-22-15-9-10-16-23(22)27)17-25(20-11-5-3-6-12-20)29(2)26(19)21-13-7-4-8-14-21/h3-16,19,25-26H,17-18H2,1-2H3/b28-24+/t19-,25+,26-/m0/s1
InChIKeyIHYVQJRAGJCQFG-LKGNKYOESA-N
XLogP6.67
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.97
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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,3R,6R)-N-[(2-chlorophenyl)methoxy]-1,3-dimethyl-2,6-diphenylpiperidin-4-imine?
The IUPAC name of (E,2S,3R,6R)-N-[(2-chlorophenyl)methoxy]-1,3-dimethyl-2,6-diphenylpiperidin-4-imine (CID 139083995) is (E,2S,3R,6R)-N-[(2-chlorophenyl)methoxy]-1,3-dimethyl-2,6-diphenylpiperidin-4-imine.
What is the SMILES notation for (E,2S,3R,6R)-N-[(2-chlorophenyl)methoxy]-1,3-dimethyl-2,6-diphenylpiperidin-4-imine?
The canonical SMILES for (E,2S,3R,6R)-N-[(2-chlorophenyl)methoxy]-1,3-dimethyl-2,6-diphenylpiperidin-4-imine is C[C@H]1/C(=N/OCc2ccccc2Cl)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1.
What is the InChIKey of (E,2S,3R,6R)-N-[(2-chlorophenyl)methoxy]-1,3-dimethyl-2,6-diphenylpiperidin-4-imine?
The InChIKey is IHYVQJRAGJCQFG-LKGNKYOESA-N. The full InChI is InChI=1S/C26H27ClN2O/c1-19-24(28-30-18-22-15-9-10-16-23(22)27)17-25(20-11-5-3-6-12-20)29(2)26(19)21-13-7-4-8-14-21/h3-16,19,25-26H,17-18H2,1-2H3/b28-24+/t19-,25+,26-/m0/s1.
What are the key properties of (E,2S,3R,6R)-N-[(2-chlorophenyl)methoxy]-1,3-dimethyl-2,6-diphenylpiperidin-4-imine?
(E,2S,3R,6R)-N-[(2-chlorophenyl)methoxy]-1,3-dimethyl-2,6-diphenylpiperidin-4-imine has a molecular weight of 418.97 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R,6R)-N-[(2-chlorophenyl)methoxy]-1,3-dimethyl-2,6-diphenylpiperidin-4-imine is sourced from PubChem (CID 139083995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).