1-[4-ethoxy-3-[(2-phenylpyrrolidin-1-yl)methyl]phenyl]ethanone

C21H25NO2 — CID 112808311

IUPAC1-[4-ethoxy-3-[(2-phenylpyrrolidin-1-yl)methyl]phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CN1CCCC1c1ccccc1
InChIInChI=1S/C21H25NO2/c1-3-24-21-12-11-18(16(2)23)14-19(21)15-22-13-7-10-20(22)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,20H,3,7,10,13,15H2,1-2H3
InChIKeyYPUPPLGGLNAWRZ-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.62
Rot. Bonds6

About 1-[4-ethoxy-3-[(2-phenylpyrrolidin-1-yl)methyl]phenyl]ethanone

1-[4-ethoxy-3-[(2-phenylpyrrolidin-1-yl)methyl]phenyl]ethanone (PubChem CID 112808311) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[4-ethoxy-3-[(2-phenylpyrrolidin-1-yl)methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-ethoxy-3-[(2-phenylpyrrolidin-1-yl)methyl]phenyl]ethanone
PubChem CID112808311
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name1-[4-ethoxy-3-[(2-phenylpyrrolidin-1-yl)methyl]phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CN1CCCC1c1ccccc1
InChIInChI=1S/C21H25NO2/c1-3-24-21-12-11-18(16(2)23)14-19(21)15-22-13-7-10-20(22)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,20H,3,7,10,13,15H2,1-2H3
InChIKeyYPUPPLGGLNAWRZ-UHFFFAOYSA-N
XLogP4.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-[(2-phenylpyrrolidin-1-yl)methyl]phenyl]ethanone?
The IUPAC name of 1-[4-ethoxy-3-[(2-phenylpyrrolidin-1-yl)methyl]phenyl]ethanone (CID 112808311) is 1-[4-ethoxy-3-[(2-phenylpyrrolidin-1-yl)methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-ethoxy-3-[(2-phenylpyrrolidin-1-yl)methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-ethoxy-3-[(2-phenylpyrrolidin-1-yl)methyl]phenyl]ethanone is CCOc1ccc(C(C)=O)cc1CN1CCCC1c1ccccc1.
What is the InChIKey of 1-[4-ethoxy-3-[(2-phenylpyrrolidin-1-yl)methyl]phenyl]ethanone?
The InChIKey is YPUPPLGGLNAWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-3-24-21-12-11-18(16(2)23)14-19(21)15-22-13-7-10-20(22)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,20H,3,7,10,13,15H2,1-2H3.
What are the key properties of 1-[4-ethoxy-3-[(2-phenylpyrrolidin-1-yl)methyl]phenyl]ethanone?
1-[4-ethoxy-3-[(2-phenylpyrrolidin-1-yl)methyl]phenyl]ethanone has a molecular weight of 323.44 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-[(2-phenylpyrrolidin-1-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 112808311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).