2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-(1-phenylcyclopropyl)acetamide

C28H37ClN4O3 — CID 22245801

About 2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-(1-phenylcyclopropyl)acetamide

2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-(1-phenylcyclopropyl)acetamide (PubChem CID 22245801) has the molecular formula C28H37ClN4O3 and a molecular weight of 513.08 g/mol. Its IUPAC name is 2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-(1-phenylcyclopropyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-(1-phenylcyclopropyl)acetamide
• PubChem CID: 22245801
• Molecular Formula: C28H37ClN4O3
• Molecular Weight: 513.08 g/mol
• Exact Mass: 512.26
• IUPAC Name: 2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-(1-phenylcyclopropyl)acetamide
• SMILES: Cc1c(C)c(OCC(=O)N(C)C2CCN(CC(=O)NC3(c4ccccc4)CC3)CC2)c(Cl)c(C)c1N
• InChI: InChI=1S/C28H37ClN4O3/c1-18-19(2)27(25(29)20(3)26(18)30)36-17-24(35)32(4)22-10-14-33(15-11-22)16-23(34)31-28(12-13-28)21-8-6-5-7-9-21/h5-9,22H,10-17,30H2,1-4H3,(H,31,34)
• InChIKey: MRGMNSRRFXYEGN-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 87.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.08
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-(1-phenylcyclopropyl)acetamide?

The IUPAC name of 2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-(1-phenylcyclopropyl)acetamide (CID 22245801) is 2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-(1-phenylcyclopropyl)acetamide.

What is the SMILES notation for 2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-(1-phenylcyclopropyl)acetamide?

The canonical SMILES for 2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-(1-phenylcyclopropyl)acetamide is Cc1c(C)c(OCC(=O)N(C)C2CCN(CC(=O)NC3(c4ccccc4)CC3)CC2)c(Cl)c(C)c1N.

What is the InChIKey of 2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-(1-phenylcyclopropyl)acetamide?

The InChIKey is MRGMNSRRFXYEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN4O3/c1-18-19(2)27(25(29)20(3)26(18)30)36-17-24(35)32(4)22-10-14-33(15-11-22)16-23(34)31-28(12-13-28)21-8-6-5-7-9-21/h5-9,22H,10-17,30H2,1-4H3,(H,31,34).

What are the key properties of 2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-(1-phenylcyclopropyl)acetamide?

2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-(1-phenylcyclopropyl)acetamide has a molecular weight of 513.08 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(4-amino-2-chloro-3,5,6-trimethylphenoxy)acetyl]-methylamino]piperidin-1-yl]-N-(1-phenylcyclopropyl)acetamide is sourced from PubChem (CID 22245801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).