2-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-(methylaminomethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]acetamide

C33H47Cl2N5O — CID 176957106

About 2-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-(methylaminomethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]acetamide

2-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-(methylaminomethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]acetamide (PubChem CID 176957106) has the molecular formula C33H47Cl2N5O and a molecular weight of 600.68 g/mol. Its IUPAC name is 2-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-(methylaminomethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-(methylaminomethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]acetamide
• PubChem CID: 176957106
• Molecular Formula: C33H47Cl2N5O
• Molecular Weight: 600.68 g/mol
• Exact Mass: 599.32
• IUPAC Name: 2-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-(methylaminomethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]acetamide
• SMILES: CNCC1CCN(Cc2cc(CN3CCC(C4CCN(CC(N)=O)CC4)CC3)cc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C33H47Cl2N5O/c1-37-20-24-2-8-38(9-3-24)21-25-14-26(16-29(15-25)30-17-31(34)19-32(35)18-30)22-39-10-4-27(5-11-39)28-6-12-40(13-7-28)23-33(36)41/h14-19,24,27-28,37H,2-13,20-23H2,1H3,(H2,36,41)
• InChIKey: PCDZDPQZOSTBOU-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 64.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.68
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-(methylaminomethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]acetamide?

The IUPAC name of 2-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-(methylaminomethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]acetamide (CID 176957106) is 2-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-(methylaminomethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]acetamide.

What is the SMILES notation for 2-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-(methylaminomethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]acetamide?

The canonical SMILES for 2-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-(methylaminomethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]acetamide is CNCC1CCN(Cc2cc(CN3CCC(C4CCN(CC(N)=O)CC4)CC3)cc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

What is the InChIKey of 2-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-(methylaminomethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]acetamide?

The InChIKey is PCDZDPQZOSTBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47Cl2N5O/c1-37-20-24-2-8-38(9-3-24)21-25-14-26(16-29(15-25)30-17-31(34)19-32(35)18-30)22-39-10-4-27(5-11-39)28-6-12-40(13-7-28)23-33(36)41/h14-19,24,27-28,37H,2-13,20-23H2,1H3,(H2,36,41).

What are the key properties of 2-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-(methylaminomethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]acetamide?

2-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-(methylaminomethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]acetamide has a molecular weight of 600.68 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-(methylaminomethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]acetamide is sourced from PubChem (CID 176957106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).