1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-chlorophenyl)-2-methylpiperazin-1-yl]propan-2-ol

C30H36ClN3O2 — CID 44589186

About 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-chlorophenyl)-2-methylpiperazin-1-yl]propan-2-ol

1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-chlorophenyl)-2-methylpiperazin-1-yl]propan-2-ol (PubChem CID 44589186) has the molecular formula C30H36ClN3O2 and a molecular weight of 506.09 g/mol. Its IUPAC name is 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-chlorophenyl)-2-methylpiperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-chlorophenyl)-2-methylpiperazin-1-yl]propan-2-ol
• PubChem CID: 44589186
• Molecular Formula: C30H36ClN3O2
• Molecular Weight: 506.09 g/mol
• Exact Mass: 505.25
• IUPAC Name: 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-chlorophenyl)-2-methylpiperazin-1-yl]propan-2-ol
• SMILES: CC1CN(c2ccc(Cl)cc2)CCN1CC(O)COc1ccc2c(c1)CCCN2Cc1ccccc1
• InChI: InChI=1S/C30H36ClN3O2/c1-23-19-33(27-11-9-26(31)10-12-27)17-16-32(23)21-28(35)22-36-29-13-14-30-25(18-29)8-5-15-34(30)20-24-6-3-2-4-7-24/h2-4,6-7,9-14,18,23,28,35H,5,8,15-17,19-22H2,1H3
• InChIKey: HPWUXBOOEFNNHT-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 39.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.09
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-chlorophenyl)-2-methylpiperazin-1-yl]propan-2-ol?

The IUPAC name of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-chlorophenyl)-2-methylpiperazin-1-yl]propan-2-ol (CID 44589186) is 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-chlorophenyl)-2-methylpiperazin-1-yl]propan-2-ol.

What is the SMILES notation for 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-chlorophenyl)-2-methylpiperazin-1-yl]propan-2-ol?

The canonical SMILES for 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-chlorophenyl)-2-methylpiperazin-1-yl]propan-2-ol is CC1CN(c2ccc(Cl)cc2)CCN1CC(O)COc1ccc2c(c1)CCCN2Cc1ccccc1.

What is the InChIKey of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-chlorophenyl)-2-methylpiperazin-1-yl]propan-2-ol?

The InChIKey is HPWUXBOOEFNNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O2/c1-23-19-33(27-11-9-26(31)10-12-27)17-16-32(23)21-28(35)22-36-29-13-14-30-25(18-29)8-5-15-34(30)20-24-6-3-2-4-7-24/h2-4,6-7,9-14,18,23,28,35H,5,8,15-17,19-22H2,1H3.

What are the key properties of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-chlorophenyl)-2-methylpiperazin-1-yl]propan-2-ol?

1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-chlorophenyl)-2-methylpiperazin-1-yl]propan-2-ol has a molecular weight of 506.09 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-chlorophenyl)-2-methylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 44589186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).