N-[3-acetyl-2-[[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]methyl]phenyl]acetamide

C24H28Cl2N2O5 — CID 91321425

About N-[3-acetyl-2-[[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]methyl]phenyl]acetamide

N-[3-acetyl-2-[[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]methyl]phenyl]acetamide (PubChem CID 91321425) has the molecular formula C24H28Cl2N2O5 and a molecular weight of 495.40 g/mol. Its IUPAC name is N-[3-acetyl-2-[[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-acetyl-2-[[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]methyl]phenyl]acetamide
• PubChem CID: 91321425
• Molecular Formula: C24H28Cl2N2O5
• Molecular Weight: 495.40 g/mol
• Exact Mass: 494.14
• IUPAC Name: N-[3-acetyl-2-[[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]methyl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(C(C)=O)c1COCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)C1
• InChI: InChI=1S/C24H28Cl2N2O5/c1-15(29)20-4-3-5-24(27-16(2)30)21(20)14-32-13-17(31)11-28-9-8-19(12-28)33-18-6-7-22(25)23(26)10-18/h3-7,10,17,19,31H,8-9,11-14H2,1-2H3,(H,27,30)
• InChIKey: BCNQSPKGQQMMGB-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.40
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-2-[[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]methyl]phenyl]acetamide?

The IUPAC name of N-[3-acetyl-2-[[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]methyl]phenyl]acetamide (CID 91321425) is N-[3-acetyl-2-[[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]methyl]phenyl]acetamide.

What is the SMILES notation for N-[3-acetyl-2-[[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]methyl]phenyl]acetamide?

The canonical SMILES for N-[3-acetyl-2-[[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]methyl]phenyl]acetamide is CC(=O)Nc1cccc(C(C)=O)c1COCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)C1.

What is the InChIKey of N-[3-acetyl-2-[[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]methyl]phenyl]acetamide?

The InChIKey is BCNQSPKGQQMMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O5/c1-15(29)20-4-3-5-24(27-16(2)30)21(20)14-32-13-17(31)11-28-9-8-19(12-28)33-18-6-7-22(25)23(26)10-18/h3-7,10,17,19,31H,8-9,11-14H2,1-2H3,(H,27,30).

What are the key properties of N-[3-acetyl-2-[[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]methyl]phenyl]acetamide?

N-[3-acetyl-2-[[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]methyl]phenyl]acetamide has a molecular weight of 495.40 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-acetyl-2-[[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]methyl]phenyl]acetamide is sourced from PubChem (CID 91321425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).