1-[4-[3-[1-(3-phenoxypropyl)piperidin-4-yl]propoxy]phenyl]ethanimine

C25H34N2O2 — CID 143655823

IUPAC1-[4-[3-[1-(3-phenoxypropyl)piperidin-4-yl]propoxy]phenyl]ethanimine
SMILES[H]/N=C(\C)c1ccc(OCCCC2CCN(CCCOc3ccccc3)CC2)cc1
InChIInChI=1S/C25H34N2O2/c1-21(26)23-10-12-25(13-11-23)28-19-5-7-22-14-17-27(18-15-22)16-6-20-29-24-8-3-2-4-9-24/h2-4,8-13,22,26H,5-7,14-20H2,1H3/b26-21+
InChIKeyKGJJBLPERFKHOO-YYADALCUSA-N
MW394.56 g/mol
LogP5.41
Rot. Bonds11

About 1-[4-[3-[1-(3-phenoxypropyl)piperidin-4-yl]propoxy]phenyl]ethanimine

1-[4-[3-[1-(3-phenoxypropyl)piperidin-4-yl]propoxy]phenyl]ethanimine (PubChem CID 143655823) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-[4-[3-[1-(3-phenoxypropyl)piperidin-4-yl]propoxy]phenyl]ethanimine.

Molecular Properties

Compound Name1-[4-[3-[1-(3-phenoxypropyl)piperidin-4-yl]propoxy]phenyl]ethanimine
PubChem CID143655823
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name1-[4-[3-[1-(3-phenoxypropyl)piperidin-4-yl]propoxy]phenyl]ethanimine
SMILES[H]/N=C(\C)c1ccc(OCCCC2CCN(CCCOc3ccccc3)CC2)cc1
InChIInChI=1S/C25H34N2O2/c1-21(26)23-10-12-25(13-11-23)28-19-5-7-22-14-17-27(18-15-22)16-6-20-29-24-8-3-2-4-9-24/h2-4,8-13,22,26H,5-7,14-20H2,1H3/b26-21+
InChIKeyKGJJBLPERFKHOO-YYADALCUSA-N
XLogP5.41
TPSA45.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[1-(3-phenoxypropyl)piperidin-4-yl]propoxy]phenyl]ethanimine?
The IUPAC name of 1-[4-[3-[1-(3-phenoxypropyl)piperidin-4-yl]propoxy]phenyl]ethanimine (CID 143655823) is 1-[4-[3-[1-(3-phenoxypropyl)piperidin-4-yl]propoxy]phenyl]ethanimine.
What is the SMILES notation for 1-[4-[3-[1-(3-phenoxypropyl)piperidin-4-yl]propoxy]phenyl]ethanimine?
The canonical SMILES for 1-[4-[3-[1-(3-phenoxypropyl)piperidin-4-yl]propoxy]phenyl]ethanimine is [H]/N=C(\C)c1ccc(OCCCC2CCN(CCCOc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-[3-[1-(3-phenoxypropyl)piperidin-4-yl]propoxy]phenyl]ethanimine?
The InChIKey is KGJJBLPERFKHOO-YYADALCUSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-21(26)23-10-12-25(13-11-23)28-19-5-7-22-14-17-27(18-15-22)16-6-20-29-24-8-3-2-4-9-24/h2-4,8-13,22,26H,5-7,14-20H2,1H3/b26-21+.
What are the key properties of 1-[4-[3-[1-(3-phenoxypropyl)piperidin-4-yl]propoxy]phenyl]ethanimine?
1-[4-[3-[1-(3-phenoxypropyl)piperidin-4-yl]propoxy]phenyl]ethanimine has a molecular weight of 394.56 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[1-(3-phenoxypropyl)piperidin-4-yl]propoxy]phenyl]ethanimine is sourced from PubChem (CID 143655823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).