2-amino-N-[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-1-oxopropan-2-yl]acetamide

C28H33Cl2N5O4 — CID 56596645

About 2-amino-N-[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-1-oxopropan-2-yl]acetamide

2-amino-N-[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-1-oxopropan-2-yl]acetamide (PubChem CID 56596645) has the molecular formula C28H33Cl2N5O4 and a molecular weight of 574.51 g/mol. Its IUPAC name is 2-amino-N-[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-1-oxopropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-1-oxopropan-2-yl]acetamide
• PubChem CID: 56596645
• Molecular Formula: C28H33Cl2N5O4
• Molecular Weight: 574.51 g/mol
• Exact Mass: 573.19
• IUPAC Name: 2-amino-N-[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-1-oxopropan-2-yl]acetamide
• SMILES: CC(NC(=O)CN)C(=O)n1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
• InChI: InChI=1S/C28H33Cl2N5O4/c1-19(32-25(36)18-31)28(38)35-24-17-21(9-7-20(24)8-10-26(35)37)39-16-3-2-11-33-12-14-34(15-13-33)23-6-4-5-22(29)27(23)30/h4-10,17,19H,2-3,11-16,18,31H2,1H3,(H,32,36)
• InChIKey: MUUFMXWDUKEGEJ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 109.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.51
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-1-oxopropan-2-yl]acetamide?

The IUPAC name of 2-amino-N-[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-1-oxopropan-2-yl]acetamide (CID 56596645) is 2-amino-N-[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-1-oxopropan-2-yl]acetamide.

What is the SMILES notation for 2-amino-N-[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-1-oxopropan-2-yl]acetamide?

The canonical SMILES for 2-amino-N-[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-1-oxopropan-2-yl]acetamide is CC(NC(=O)CN)C(=O)n1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21.

What is the InChIKey of 2-amino-N-[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-1-oxopropan-2-yl]acetamide?

The InChIKey is MUUFMXWDUKEGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N5O4/c1-19(32-25(36)18-31)28(38)35-24-17-21(9-7-20(24)8-10-26(35)37)39-16-3-2-11-33-12-14-34(15-13-33)23-6-4-5-22(29)27(23)30/h4-10,17,19H,2-3,11-16,18,31H2,1H3,(H,32,36).

What are the key properties of 2-amino-N-[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-1-oxopropan-2-yl]acetamide?

2-amino-N-[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-1-oxopropan-2-yl]acetamide has a molecular weight of 574.51 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 56596645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).