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

C33H37Cl2N3O2 — CID 11103819

IUPAC1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(2-phenylmorpholin-4-yl)azetidin-1-yl]ethyl]piperidin-2-one
SMILESO=C1CCC(CCN2CC(N3CCOC(c4ccccc4)C3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C33H37Cl2N3O2/c34-29-12-11-27(19-30(29)35)33(14-13-32(39)38(24-33)20-25-7-3-1-4-8-25)15-16-36-21-28(22-36)37-17-18-40-31(23-37)26-9-5-2-6-10-26/h1-12,19,28,31H,13-18,20-24H2
InChIKeyYBYSBOXLPMEIAC-UHFFFAOYSA-N
MW578.58 g/mol
LogP6.20
Rot. Bonds8

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

1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(2-phenylmorpholin-4-yl)azetidin-1-yl]ethyl]piperidin-2-one (PubChem CID 11103819) has the molecular formula C33H37Cl2N3O2 and a molecular weight of 578.58 g/mol. Its IUPAC name is 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(2-phenylmorpholin-4-yl)azetidin-1-yl]ethyl]piperidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(2-phenylmorpholin-4-yl)azetidin-1-yl]ethyl]piperidin-2-one
PubChem CID11103819
Molecular FormulaC33H37Cl2N3O2
Molecular Weight578.58 g/mol
Exact Mass577.23
IUPAC Name1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(2-phenylmorpholin-4-yl)azetidin-1-yl]ethyl]piperidin-2-one
SMILESO=C1CCC(CCN2CC(N3CCOC(c4ccccc4)C3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C33H37Cl2N3O2/c34-29-12-11-27(19-30(29)35)33(14-13-32(39)38(24-33)20-25-7-3-1-4-8-25)15-16-36-21-28(22-36)37-17-18-40-31(23-37)26-9-5-2-6-10-26/h1-12,19,28,31H,13-18,20-24H2
InChIKeyYBYSBOXLPMEIAC-UHFFFAOYSA-N
XLogP6.20
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.58
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(2-phenylmorpholin-4-yl)azetidin-1-yl]ethyl]piperidin-2-one?
The IUPAC name of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(2-phenylmorpholin-4-yl)azetidin-1-yl]ethyl]piperidin-2-one (CID 11103819) is 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(2-phenylmorpholin-4-yl)azetidin-1-yl]ethyl]piperidin-2-one.
What is the SMILES notation for 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(2-phenylmorpholin-4-yl)azetidin-1-yl]ethyl]piperidin-2-one?
The canonical SMILES for 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(2-phenylmorpholin-4-yl)azetidin-1-yl]ethyl]piperidin-2-one is O=C1CCC(CCN2CC(N3CCOC(c4ccccc4)C3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(2-phenylmorpholin-4-yl)azetidin-1-yl]ethyl]piperidin-2-one?
The InChIKey is YBYSBOXLPMEIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N3O2/c34-29-12-11-27(19-30(29)35)33(14-13-32(39)38(24-33)20-25-7-3-1-4-8-25)15-16-36-21-28(22-36)37-17-18-40-31(23-37)26-9-5-2-6-10-26/h1-12,19,28,31H,13-18,20-24H2.
What are the key properties of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(2-phenylmorpholin-4-yl)azetidin-1-yl]ethyl]piperidin-2-one?
1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(2-phenylmorpholin-4-yl)azetidin-1-yl]ethyl]piperidin-2-one has a molecular weight of 578.58 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(2-phenylmorpholin-4-yl)azetidin-1-yl]ethyl]piperidin-2-one is sourced from PubChem (CID 11103819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).