2-(3-acetamidophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]acetic acid

C27H33Cl2N3O4 — CID 69347720

About 2-(3-acetamidophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]acetic acid

2-(3-acetamidophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 69347720) has the molecular formula C27H33Cl2N3O4 and a molecular weight of 534.48 g/mol. Its IUPAC name is 2-(3-acetamidophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(3-acetamidophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]acetic acid
• PubChem CID: 69347720
• Molecular Formula: C27H33Cl2N3O4
• Molecular Weight: 534.48 g/mol
• Exact Mass: 533.18
• IUPAC Name: 2-(3-acetamidophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]acetic acid
• SMILES: CC(=O)Nc1cccc(C(C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
• InChI: InChI=1S/C27H33Cl2N3O4/c1-18(33)30-21-4-2-3-20(15-21)26(27(34)35)32-13-7-19(8-14-32)17-31-11-9-22(10-12-31)36-23-5-6-24(28)25(29)16-23/h2-6,15-16,19,22,26H,7-14,17H2,1H3,(H,30,33)(H,34,35)
• InChIKey: IYWBNLKSHSSDDW-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.48
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-(3-acetamidophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]acetic acid (CID 69347720) is 2-(3-acetamidophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-(3-acetamidophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-(3-acetamidophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]acetic acid is CC(=O)Nc1cccc(C(C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1.

What is the InChIKey of 2-(3-acetamidophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]acetic acid?

The InChIKey is IYWBNLKSHSSDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3O4/c1-18(33)30-21-4-2-3-20(15-21)26(27(34)35)32-13-7-19(8-14-32)17-31-11-9-22(10-12-31)36-23-5-6-24(28)25(29)16-23/h2-6,15-16,19,22,26H,7-14,17H2,1H3,(H,30,33)(H,34,35).

What are the key properties of 2-(3-acetamidophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]acetic acid?

2-(3-acetamidophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 534.48 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acetamidophenyl)-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 69347720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).