2-[1-(2-phenylacetyl)piperidin-4-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

C25H37N3O2 — CID 92633667

IUPAC2-[1-(2-phenylacetyl)piperidin-4-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCC(CC(=O)N2CCCC[C@H]2CN2CCCC2)CC1
InChIInChI=1S/C25H37N3O2/c29-24(18-21-8-2-1-3-9-21)27-16-11-22(12-17-27)19-25(30)28-15-5-4-10-23(28)20-26-13-6-7-14-26/h1-3,8-9,22-23H,4-7,10-20H2/t23-/m0/s1
InChIKeyGURWGZYBESUSPR-QHCPKHFHSA-N
MW411.59 g/mol
LogP3.33
Rot. Bonds6

About 2-[1-(2-phenylacetyl)piperidin-4-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

2-[1-(2-phenylacetyl)piperidin-4-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 92633667) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 2-[1-(2-phenylacetyl)piperidin-4-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(2-phenylacetyl)piperidin-4-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID92633667
Molecular FormulaC25H37N3O2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC Name2-[1-(2-phenylacetyl)piperidin-4-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCC(CC(=O)N2CCCC[C@H]2CN2CCCC2)CC1
InChIInChI=1S/C25H37N3O2/c29-24(18-21-8-2-1-3-9-21)27-16-11-22(12-17-27)19-25(30)28-15-5-4-10-23(28)20-26-13-6-7-14-26/h1-3,8-9,22-23H,4-7,10-20H2/t23-/m0/s1
InChIKeyGURWGZYBESUSPR-QHCPKHFHSA-N
XLogP3.33
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-phenylacetyl)piperidin-4-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[1-(2-phenylacetyl)piperidin-4-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (CID 92633667) is 2-[1-(2-phenylacetyl)piperidin-4-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(2-phenylacetyl)piperidin-4-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[1-(2-phenylacetyl)piperidin-4-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is O=C(Cc1ccccc1)N1CCC(CC(=O)N2CCCC[C@H]2CN2CCCC2)CC1.
What is the InChIKey of 2-[1-(2-phenylacetyl)piperidin-4-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is GURWGZYBESUSPR-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H37N3O2/c29-24(18-21-8-2-1-3-9-21)27-16-11-22(12-17-27)19-25(30)28-15-5-4-10-23(28)20-26-13-6-7-14-26/h1-3,8-9,22-23H,4-7,10-20H2/t23-/m0/s1.
What are the key properties of 2-[1-(2-phenylacetyl)piperidin-4-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
2-[1-(2-phenylacetyl)piperidin-4-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 411.59 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-phenylacetyl)piperidin-4-yl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 92633667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).