N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide

C28H38Cl2N4O3 — CID 44562287

About N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide

N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide (PubChem CID 44562287) has the molecular formula C28H38Cl2N4O3 and a molecular weight of 549.54 g/mol. Its IUPAC name is N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide
• PubChem CID: 44562287
• Molecular Formula: C28H38Cl2N4O3
• Molecular Weight: 549.54 g/mol
• Exact Mass: 548.23
• IUPAC Name: N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide
• SMILES: CCC(O)(CC)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN(C)C)CC1
• InChI: InChI=1S/C28H38Cl2N4O3/c1-5-28(37,6-2)22-9-7-8-10-25(22)33-13-15-34(16-14-33)27(36)24(31-26(35)19-32(3)4)17-20-11-12-21(29)18-23(20)30/h7-12,18,24,37H,5-6,13-17,19H2,1-4H3,(H,31,35)/t24-/m1/s1
• InChIKey: JUZSSTZMGZLRNQ-XMMPIXPASA-N
• XLogP: 3.94
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.54
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide?

The IUPAC name of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide (CID 44562287) is N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide.

What is the SMILES notation for N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide?

The canonical SMILES for N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide is CCC(O)(CC)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN(C)C)CC1.

What is the InChIKey of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide?

The InChIKey is JUZSSTZMGZLRNQ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H38Cl2N4O3/c1-5-28(37,6-2)22-9-7-8-10-25(22)33-13-15-34(16-14-33)27(36)24(31-26(35)19-32(3)4)17-20-11-12-21(29)18-23(20)30/h7-12,18,24,37H,5-6,13-17,19H2,1-4H3,(H,31,35)/t24-/m1/s1.

What are the key properties of N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide?

N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide has a molecular weight of 549.54 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(3-hydroxypentan-3-yl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 44562287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).