N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenyl-1-[(2S)-2-phenylpiperidin-1-yl]methanimine

C24H32N2O — CID 45277011

IUPACN-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenyl-1-[(2S)-2-phenylpiperidin-1-yl]methanimine
SMILESCOC[C@@H](/N=C(\c1ccccc1)N1CCCC[C@H]1c1ccccc1)C(C)C
InChIInChI=1S/C24H32N2O/c1-19(2)22(18-27-3)25-24(21-14-8-5-9-15-21)26-17-11-10-16-23(26)20-12-6-4-7-13-20/h4-9,12-15,19,22-23H,10-11,16-18H2,1-3H3/b25-24+/t22-,23+/m1/s1
InChIKeyZBGSMMRVRYFNAM-WIHIBAIXSA-N
MW364.53 g/mol
LogP5.33
Rot. Bonds6

About N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenyl-1-[(2S)-2-phenylpiperidin-1-yl]methanimine

N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenyl-1-[(2S)-2-phenylpiperidin-1-yl]methanimine (PubChem CID 45277011) has the molecular formula C24H32N2O and a molecular weight of 364.53 g/mol. Its IUPAC name is N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenyl-1-[(2S)-2-phenylpiperidin-1-yl]methanimine.

Molecular Properties

Compound NameN-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenyl-1-[(2S)-2-phenylpiperidin-1-yl]methanimine
PubChem CID45277011
Molecular FormulaC24H32N2O
Molecular Weight364.53 g/mol
Exact Mass364.25
IUPAC NameN-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenyl-1-[(2S)-2-phenylpiperidin-1-yl]methanimine
SMILESCOC[C@@H](/N=C(\c1ccccc1)N1CCCC[C@H]1c1ccccc1)C(C)C
InChIInChI=1S/C24H32N2O/c1-19(2)22(18-27-3)25-24(21-14-8-5-9-15-21)26-17-11-10-16-23(26)20-12-6-4-7-13-20/h4-9,12-15,19,22-23H,10-11,16-18H2,1-3H3/b25-24+/t22-,23+/m1/s1
InChIKeyZBGSMMRVRYFNAM-WIHIBAIXSA-N
XLogP5.33
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenyl-1-[(2S)-2-phenylpiperidin-1-yl]methanimine?
The IUPAC name of N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenyl-1-[(2S)-2-phenylpiperidin-1-yl]methanimine (CID 45277011) is N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenyl-1-[(2S)-2-phenylpiperidin-1-yl]methanimine.
What is the SMILES notation for N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenyl-1-[(2S)-2-phenylpiperidin-1-yl]methanimine?
The canonical SMILES for N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenyl-1-[(2S)-2-phenylpiperidin-1-yl]methanimine is COC[C@@H](/N=C(\c1ccccc1)N1CCCC[C@H]1c1ccccc1)C(C)C.
What is the InChIKey of N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenyl-1-[(2S)-2-phenylpiperidin-1-yl]methanimine?
The InChIKey is ZBGSMMRVRYFNAM-WIHIBAIXSA-N. The full InChI is InChI=1S/C24H32N2O/c1-19(2)22(18-27-3)25-24(21-14-8-5-9-15-21)26-17-11-10-16-23(26)20-12-6-4-7-13-20/h4-9,12-15,19,22-23H,10-11,16-18H2,1-3H3/b25-24+/t22-,23+/m1/s1.
What are the key properties of N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenyl-1-[(2S)-2-phenylpiperidin-1-yl]methanimine?
N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenyl-1-[(2S)-2-phenylpiperidin-1-yl]methanimine has a molecular weight of 364.53 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-methoxy-3-methylbutan-2-yl]-1-phenyl-1-[(2S)-2-phenylpiperidin-1-yl]methanimine is sourced from PubChem (CID 45277011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).