5-(3,4-dichlorophenyl)-1-[(4-methylphenyl)methyl]-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one

C28H35Cl2N3O2 — CID 11813288

IUPAC5-(3,4-dichlorophenyl)-1-[(4-methylphenyl)methyl]-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one
SMILESCc1ccc(CN2CC(CCN3CC(N4CCOCC4)C3)(c3ccc(Cl)c(Cl)c3)CCC2=O)cc1
InChIInChI=1S/C28H35Cl2N3O2/c1-21-2-4-22(5-3-21)17-33-20-28(9-8-27(33)34,23-6-7-25(29)26(30)16-23)10-11-31-18-24(19-31)32-12-14-35-15-13-32/h2-7,16,24H,8-15,17-20H2,1H3
InChIKeyOXXXPXAXVJVONM-UHFFFAOYSA-N
MW516.51 g/mol
LogP4.77
Rot. Bonds7

About 5-(3,4-dichlorophenyl)-1-[(4-methylphenyl)methyl]-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one

5-(3,4-dichlorophenyl)-1-[(4-methylphenyl)methyl]-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one (PubChem CID 11813288) has the molecular formula C28H35Cl2N3O2 and a molecular weight of 516.51 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-1-[(4-methylphenyl)methyl]-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-1-[(4-methylphenyl)methyl]-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one
PubChem CID11813288
Molecular FormulaC28H35Cl2N3O2
Molecular Weight516.51 g/mol
Exact Mass515.21
IUPAC Name5-(3,4-dichlorophenyl)-1-[(4-methylphenyl)methyl]-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one
SMILESCc1ccc(CN2CC(CCN3CC(N4CCOCC4)C3)(c3ccc(Cl)c(Cl)c3)CCC2=O)cc1
InChIInChI=1S/C28H35Cl2N3O2/c1-21-2-4-22(5-3-21)17-33-20-28(9-8-27(33)34,23-6-7-25(29)26(30)16-23)10-11-31-18-24(19-31)32-12-14-35-15-13-32/h2-7,16,24H,8-15,17-20H2,1H3
InChIKeyOXXXPXAXVJVONM-UHFFFAOYSA-N
XLogP4.77
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-1-[(4-methylphenyl)methyl]-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one?
The IUPAC name of 5-(3,4-dichlorophenyl)-1-[(4-methylphenyl)methyl]-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one (CID 11813288) is 5-(3,4-dichlorophenyl)-1-[(4-methylphenyl)methyl]-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-1-[(4-methylphenyl)methyl]-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one?
The canonical SMILES for 5-(3,4-dichlorophenyl)-1-[(4-methylphenyl)methyl]-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one is Cc1ccc(CN2CC(CCN3CC(N4CCOCC4)C3)(c3ccc(Cl)c(Cl)c3)CCC2=O)cc1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-1-[(4-methylphenyl)methyl]-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one?
The InChIKey is OXXXPXAXVJVONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N3O2/c1-21-2-4-22(5-3-21)17-33-20-28(9-8-27(33)34,23-6-7-25(29)26(30)16-23)10-11-31-18-24(19-31)32-12-14-35-15-13-32/h2-7,16,24H,8-15,17-20H2,1H3.
What are the key properties of 5-(3,4-dichlorophenyl)-1-[(4-methylphenyl)methyl]-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one?
5-(3,4-dichlorophenyl)-1-[(4-methylphenyl)methyl]-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one has a molecular weight of 516.51 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-1-[(4-methylphenyl)methyl]-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one is sourced from PubChem (CID 11813288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).