[4-[3-[2-(4-phenylpiperidin-1-yl)ethoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone

C30H34N2O2 — CID 70697589

IUPAC[4-[3-[2-(4-phenylpiperidin-1-yl)ethoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(-c2cccc(OCCN3CCC(c4ccccc4)CC3)c2)cc1)N1CCCC1
InChIInChI=1S/C30H34N2O2/c33-30(32-17-4-5-18-32)27-13-11-25(12-14-27)28-9-6-10-29(23-28)34-22-21-31-19-15-26(16-20-31)24-7-2-1-3-8-24/h1-3,6-14,23,26H,4-5,15-22H2
InChIKeyZFXFKKYCNALVPS-UHFFFAOYSA-N
MW454.61 g/mol
LogP5.85
Rot. Bonds7

About [4-[3-[2-(4-phenylpiperidin-1-yl)ethoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[3-[2-(4-phenylpiperidin-1-yl)ethoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 70697589) has the molecular formula C30H34N2O2 and a molecular weight of 454.61 g/mol. Its IUPAC name is [4-[3-[2-(4-phenylpiperidin-1-yl)ethoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[3-[2-(4-phenylpiperidin-1-yl)ethoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID70697589
Molecular FormulaC30H34N2O2
Molecular Weight454.61 g/mol
Exact Mass454.26
IUPAC Name[4-[3-[2-(4-phenylpiperidin-1-yl)ethoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(-c2cccc(OCCN3CCC(c4ccccc4)CC3)c2)cc1)N1CCCC1
InChIInChI=1S/C30H34N2O2/c33-30(32-17-4-5-18-32)27-13-11-25(12-14-27)28-9-6-10-29(23-28)34-22-21-31-19-15-26(16-20-31)24-7-2-1-3-8-24/h1-3,6-14,23,26H,4-5,15-22H2
InChIKeyZFXFKKYCNALVPS-UHFFFAOYSA-N
XLogP5.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(4-phenylpiperidin-1-yl)ethoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[3-[2-(4-phenylpiperidin-1-yl)ethoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone (CID 70697589) is [4-[3-[2-(4-phenylpiperidin-1-yl)ethoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[3-[2-(4-phenylpiperidin-1-yl)ethoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[3-[2-(4-phenylpiperidin-1-yl)ethoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(-c2cccc(OCCN3CCC(c4ccccc4)CC3)c2)cc1)N1CCCC1.
What is the InChIKey of [4-[3-[2-(4-phenylpiperidin-1-yl)ethoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is ZFXFKKYCNALVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O2/c33-30(32-17-4-5-18-32)27-13-11-25(12-14-27)28-9-6-10-29(23-28)34-22-21-31-19-15-26(16-20-31)24-7-2-1-3-8-24/h1-3,6-14,23,26H,4-5,15-22H2.
What are the key properties of [4-[3-[2-(4-phenylpiperidin-1-yl)ethoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[3-[2-(4-phenylpiperidin-1-yl)ethoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 454.61 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(4-phenylpiperidin-1-yl)ethoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 70697589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).