3-(3,4-dichlorophenyl)-1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methylpyrrolidin-2-one

C26H32Cl2N2O3 — CID 24887967

IUPAC3-(3,4-dichlorophenyl)-1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methylpyrrolidin-2-one
SMILESCOc1ccc(N2CCC(C)(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C26H32Cl2N2O3/c1-18-8-11-29(12-9-18)14-15-33-24-17-20(5-7-23(24)32-3)30-13-10-26(2,25(30)31)19-4-6-21(27)22(28)16-19/h4-7,16-18H,8-15H2,1-3H3
InChIKeySGMGFHKFLMAIER-UHFFFAOYSA-N
MW491.46 g/mol
LogP5.81
Rot. Bonds7

About 3-(3,4-dichlorophenyl)-1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methylpyrrolidin-2-one

3-(3,4-dichlorophenyl)-1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methylpyrrolidin-2-one (PubChem CID 24887967) has the molecular formula C26H32Cl2N2O3 and a molecular weight of 491.46 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methylpyrrolidin-2-one
PubChem CID24887967
Molecular FormulaC26H32Cl2N2O3
Molecular Weight491.46 g/mol
Exact Mass490.18
IUPAC Name3-(3,4-dichlorophenyl)-1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methylpyrrolidin-2-one
SMILESCOc1ccc(N2CCC(C)(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C26H32Cl2N2O3/c1-18-8-11-29(12-9-18)14-15-33-24-17-20(5-7-23(24)32-3)30-13-10-26(2,25(30)31)19-4-6-21(27)22(28)16-19/h4-7,16-18H,8-15H2,1-3H3
InChIKeySGMGFHKFLMAIER-UHFFFAOYSA-N
XLogP5.81
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.46
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methylpyrrolidin-2-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methylpyrrolidin-2-one (CID 24887967) is 3-(3,4-dichlorophenyl)-1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methylpyrrolidin-2-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methylpyrrolidin-2-one is COc1ccc(N2CCC(C)(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCC(C)CC1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methylpyrrolidin-2-one?
The InChIKey is SGMGFHKFLMAIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N2O3/c1-18-8-11-29(12-9-18)14-15-33-24-17-20(5-7-23(24)32-3)30-13-10-26(2,25(30)31)19-4-6-21(27)22(28)16-19/h4-7,16-18H,8-15H2,1-3H3.
What are the key properties of 3-(3,4-dichlorophenyl)-1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methylpyrrolidin-2-one?
3-(3,4-dichlorophenyl)-1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methylpyrrolidin-2-one has a molecular weight of 491.46 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 24887967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).