2-(1-acetylpiperidin-4-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone

C26H39N3O3 — CID 171142536

IUPAC2-(1-acetylpiperidin-4-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCC(C3C(Oc4ccccc4)CN3C(C)C)CC2)CC1
InChIInChI=1S/C26H39N3O3/c1-19(2)29-18-24(32-23-7-5-4-6-8-23)26(29)22-11-15-28(16-12-22)25(31)17-21-9-13-27(14-10-21)20(3)30/h4-8,19,21-22,24,26H,9-18H2,1-3H3
InChIKeyDZKDOOVFMVTUTQ-UHFFFAOYSA-N
MW441.62 g/mol
LogP3.41
Rot. Bonds6

About 2-(1-acetylpiperidin-4-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone

2-(1-acetylpiperidin-4-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone (PubChem CID 171142536) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone
PubChem CID171142536
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC Name2-(1-acetylpiperidin-4-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCC(C3C(Oc4ccccc4)CN3C(C)C)CC2)CC1
InChIInChI=1S/C26H39N3O3/c1-19(2)29-18-24(32-23-7-5-4-6-8-23)26(29)22-11-15-28(16-12-22)25(31)17-21-9-13-27(14-10-21)20(3)30/h4-8,19,21-22,24,26H,9-18H2,1-3H3
InChIKeyDZKDOOVFMVTUTQ-UHFFFAOYSA-N
XLogP3.41
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone (CID 171142536) is 2-(1-acetylpiperidin-4-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone is CC(=O)N1CCC(CC(=O)N2CCC(C3C(Oc4ccccc4)CN3C(C)C)CC2)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone?
The InChIKey is DZKDOOVFMVTUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-19(2)29-18-24(32-23-7-5-4-6-8-23)26(29)22-11-15-28(16-12-22)25(31)17-21-9-13-27(14-10-21)20(3)30/h4-8,19,21-22,24,26H,9-18H2,1-3H3.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone?
2-(1-acetylpiperidin-4-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone has a molecular weight of 441.62 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 171142536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).