2-[4-[1-(4-ethoxyphenyl)piperidin-4-yl]phenyl]hexan-3-one

C25H33NO2 — CID 153105171

IUPAC2-[4-[1-(4-ethoxyphenyl)piperidin-4-yl]phenyl]hexan-3-one
SMILESCCCC(=O)C(C)c1ccc(C2CCN(c3ccc(OCC)cc3)CC2)cc1
InChIInChI=1S/C25H33NO2/c1-4-6-25(27)19(3)20-7-9-21(10-8-20)22-15-17-26(18-16-22)23-11-13-24(14-12-23)28-5-2/h7-14,19,22H,4-6,15-18H2,1-3H3
InChIKeyVRVQTPCPDJWCMM-UHFFFAOYSA-N
MW379.54 g/mol
LogP5.94
Rot. Bonds8

About 2-[4-[1-(4-ethoxyphenyl)piperidin-4-yl]phenyl]hexan-3-one

2-[4-[1-(4-ethoxyphenyl)piperidin-4-yl]phenyl]hexan-3-one (PubChem CID 153105171) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is 2-[4-[1-(4-ethoxyphenyl)piperidin-4-yl]phenyl]hexan-3-one.

Molecular Properties

Compound Name2-[4-[1-(4-ethoxyphenyl)piperidin-4-yl]phenyl]hexan-3-one
PubChem CID153105171
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name2-[4-[1-(4-ethoxyphenyl)piperidin-4-yl]phenyl]hexan-3-one
SMILESCCCC(=O)C(C)c1ccc(C2CCN(c3ccc(OCC)cc3)CC2)cc1
InChIInChI=1S/C25H33NO2/c1-4-6-25(27)19(3)20-7-9-21(10-8-20)22-15-17-26(18-16-22)23-11-13-24(14-12-23)28-5-2/h7-14,19,22H,4-6,15-18H2,1-3H3
InChIKeyVRVQTPCPDJWCMM-UHFFFAOYSA-N
XLogP5.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-ethoxyphenyl)piperidin-4-yl]phenyl]hexan-3-one?
The IUPAC name of 2-[4-[1-(4-ethoxyphenyl)piperidin-4-yl]phenyl]hexan-3-one (CID 153105171) is 2-[4-[1-(4-ethoxyphenyl)piperidin-4-yl]phenyl]hexan-3-one.
What is the SMILES notation for 2-[4-[1-(4-ethoxyphenyl)piperidin-4-yl]phenyl]hexan-3-one?
The canonical SMILES for 2-[4-[1-(4-ethoxyphenyl)piperidin-4-yl]phenyl]hexan-3-one is CCCC(=O)C(C)c1ccc(C2CCN(c3ccc(OCC)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[1-(4-ethoxyphenyl)piperidin-4-yl]phenyl]hexan-3-one?
The InChIKey is VRVQTPCPDJWCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2/c1-4-6-25(27)19(3)20-7-9-21(10-8-20)22-15-17-26(18-16-22)23-11-13-24(14-12-23)28-5-2/h7-14,19,22H,4-6,15-18H2,1-3H3.
What are the key properties of 2-[4-[1-(4-ethoxyphenyl)piperidin-4-yl]phenyl]hexan-3-one?
2-[4-[1-(4-ethoxyphenyl)piperidin-4-yl]phenyl]hexan-3-one has a molecular weight of 379.54 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-ethoxyphenyl)piperidin-4-yl]phenyl]hexan-3-one is sourced from PubChem (CID 153105171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).