5-[2-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]ethyl]-1-benzyl-5-(3,4-dichlorophenyl)piperidin-2-one

C29H36Cl2N4O2 — CID 10984417

IUPAC5-[2-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]ethyl]-1-benzyl-5-(3,4-dichlorophenyl)piperidin-2-one
SMILESCC(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(Cc4ccccc4)C3)C2)CC1
InChIInChI=1S/C29H36Cl2N4O2/c1-22(36)33-13-15-34(16-14-33)25-19-32(20-25)12-11-29(24-7-8-26(30)27(31)17-24)10-9-28(37)35(21-29)18-23-5-3-2-4-6-23/h2-8,17,25H,9-16,18-21H2,1H3
InChIKeyNMGGACXWAFDXAC-UHFFFAOYSA-N
MW543.54 g/mol
LogP4.29
Rot. Bonds7

About 5-[2-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]ethyl]-1-benzyl-5-(3,4-dichlorophenyl)piperidin-2-one

5-[2-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]ethyl]-1-benzyl-5-(3,4-dichlorophenyl)piperidin-2-one (PubChem CID 10984417) has the molecular formula C29H36Cl2N4O2 and a molecular weight of 543.54 g/mol. Its IUPAC name is 5-[2-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]ethyl]-1-benzyl-5-(3,4-dichlorophenyl)piperidin-2-one.

Molecular Properties

Compound Name5-[2-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]ethyl]-1-benzyl-5-(3,4-dichlorophenyl)piperidin-2-one
PubChem CID10984417
Molecular FormulaC29H36Cl2N4O2
Molecular Weight543.54 g/mol
Exact Mass542.22
IUPAC Name5-[2-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]ethyl]-1-benzyl-5-(3,4-dichlorophenyl)piperidin-2-one
SMILESCC(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(Cc4ccccc4)C3)C2)CC1
InChIInChI=1S/C29H36Cl2N4O2/c1-22(36)33-13-15-34(16-14-33)25-19-32(20-25)12-11-29(24-7-8-26(30)27(31)17-24)10-9-28(37)35(21-29)18-23-5-3-2-4-6-23/h2-8,17,25H,9-16,18-21H2,1H3
InChIKeyNMGGACXWAFDXAC-UHFFFAOYSA-N
XLogP4.29
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.54
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]ethyl]-1-benzyl-5-(3,4-dichlorophenyl)piperidin-2-one?
The IUPAC name of 5-[2-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]ethyl]-1-benzyl-5-(3,4-dichlorophenyl)piperidin-2-one (CID 10984417) is 5-[2-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]ethyl]-1-benzyl-5-(3,4-dichlorophenyl)piperidin-2-one.
What is the SMILES notation for 5-[2-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]ethyl]-1-benzyl-5-(3,4-dichlorophenyl)piperidin-2-one?
The canonical SMILES for 5-[2-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]ethyl]-1-benzyl-5-(3,4-dichlorophenyl)piperidin-2-one is CC(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(Cc4ccccc4)C3)C2)CC1.
What is the InChIKey of 5-[2-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]ethyl]-1-benzyl-5-(3,4-dichlorophenyl)piperidin-2-one?
The InChIKey is NMGGACXWAFDXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2N4O2/c1-22(36)33-13-15-34(16-14-33)25-19-32(20-25)12-11-29(24-7-8-26(30)27(31)17-24)10-9-28(37)35(21-29)18-23-5-3-2-4-6-23/h2-8,17,25H,9-16,18-21H2,1H3.
What are the key properties of 5-[2-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]ethyl]-1-benzyl-5-(3,4-dichlorophenyl)piperidin-2-one?
5-[2-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]ethyl]-1-benzyl-5-(3,4-dichlorophenyl)piperidin-2-one has a molecular weight of 543.54 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]ethyl]-1-benzyl-5-(3,4-dichlorophenyl)piperidin-2-one is sourced from PubChem (CID 10984417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).