[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-imino-3,4-dihydroquinolin-1-yl]methanol

C24H30Cl2N4O2 — CID 123853896

About [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-imino-3,4-dihydroquinolin-1-yl]methanol

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-imino-3,4-dihydroquinolin-1-yl]methanol (PubChem CID 123853896) has the molecular formula C24H30Cl2N4O2 and a molecular weight of 477.44 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-imino-3,4-dihydroquinolin-1-yl]methanol.

Molecular Properties

• Compound Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-imino-3,4-dihydroquinolin-1-yl]methanol
• PubChem CID: 123853896
• Molecular Formula: C24H30Cl2N4O2
• Molecular Weight: 477.44 g/mol
• Exact Mass: 476.17
• IUPAC Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-imino-3,4-dihydroquinolin-1-yl]methanol
• SMILES: [H]/N=C1\CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1CO
• InChI: InChI=1S/C24H30Cl2N4O2/c25-20-4-3-5-21(24(20)26)29-13-11-28(12-14-29)10-1-2-15-32-19-8-6-18-7-9-23(27)30(17-31)22(18)16-19/h3-6,8,16,27,31H,1-2,7,9-15,17H2/b27-23+
• InChIKey: KWIUHKKBIWIDGC-SLEBQGDGSA-N
• XLogP: 4.65
• TPSA: 63.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.44
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-imino-3,4-dihydroquinolin-1-yl]methanol?

The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-imino-3,4-dihydroquinolin-1-yl]methanol (CID 123853896) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-imino-3,4-dihydroquinolin-1-yl]methanol.

What is the SMILES notation for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-imino-3,4-dihydroquinolin-1-yl]methanol?

The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-imino-3,4-dihydroquinolin-1-yl]methanol is [H]/N=C1\CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1CO.

What is the InChIKey of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-imino-3,4-dihydroquinolin-1-yl]methanol?

The InChIKey is KWIUHKKBIWIDGC-SLEBQGDGSA-N. The full InChI is InChI=1S/C24H30Cl2N4O2/c25-20-4-3-5-21(24(20)26)29-13-11-28(12-14-29)10-1-2-15-32-19-8-6-18-7-9-23(27)30(17-31)22(18)16-19/h3-6,8,16,27,31H,1-2,7,9-15,17H2/b27-23+.

What are the key properties of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-imino-3,4-dihydroquinolin-1-yl]methanol?

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-imino-3,4-dihydroquinolin-1-yl]methanol has a molecular weight of 477.44 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-imino-3,4-dihydroquinolin-1-yl]methanol is sourced from PubChem (CID 123853896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).