(2S)-1-(3,4-dichlorophenoxy)-3-[4-[3-(3,4-dichlorophenoxy)propylamino]piperidin-1-yl]propan-2-ol

C23H28Cl4N2O3 — CID 138517946

About (2S)-1-(3,4-dichlorophenoxy)-3-[4-[3-(3,4-dichlorophenoxy)propylamino]piperidin-1-yl]propan-2-ol

(2S)-1-(3,4-dichlorophenoxy)-3-[4-[3-(3,4-dichlorophenoxy)propylamino]piperidin-1-yl]propan-2-ol (PubChem CID 138517946) has the molecular formula C23H28Cl4N2O3 and a molecular weight of 522.30 g/mol. Its IUPAC name is (2S)-1-(3,4-dichlorophenoxy)-3-[4-[3-(3,4-dichlorophenoxy)propylamino]piperidin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-(3,4-dichlorophenoxy)-3-[4-[3-(3,4-dichlorophenoxy)propylamino]piperidin-1-yl]propan-2-ol
• PubChem CID: 138517946
• Molecular Formula: C23H28Cl4N2O3
• Molecular Weight: 522.30 g/mol
• Exact Mass: 520.09
• IUPAC Name: (2S)-1-(3,4-dichlorophenoxy)-3-[4-[3-(3,4-dichlorophenoxy)propylamino]piperidin-1-yl]propan-2-ol
• SMILES: O[C@H](COc1ccc(Cl)c(Cl)c1)CN1CCC(NCCCOc2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C23H28Cl4N2O3/c24-20-4-2-18(12-22(20)26)31-11-1-8-28-16-6-9-29(10-7-16)14-17(30)15-32-19-3-5-21(25)23(27)13-19/h2-5,12-13,16-17,28,30H,1,6-11,14-15H2/t17-/m0/s1
• InChIKey: HIXQGKVICMGUFA-KRWDZBQOSA-N
• XLogP: 5.56
• TPSA: 53.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.30
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dichlorophenoxy)-3-[4-[3-(3,4-dichlorophenoxy)propylamino]piperidin-1-yl]propan-2-ol?

The IUPAC name of (2S)-1-(3,4-dichlorophenoxy)-3-[4-[3-(3,4-dichlorophenoxy)propylamino]piperidin-1-yl]propan-2-ol (CID 138517946) is (2S)-1-(3,4-dichlorophenoxy)-3-[4-[3-(3,4-dichlorophenoxy)propylamino]piperidin-1-yl]propan-2-ol.

What is the SMILES notation for (2S)-1-(3,4-dichlorophenoxy)-3-[4-[3-(3,4-dichlorophenoxy)propylamino]piperidin-1-yl]propan-2-ol?

The canonical SMILES for (2S)-1-(3,4-dichlorophenoxy)-3-[4-[3-(3,4-dichlorophenoxy)propylamino]piperidin-1-yl]propan-2-ol is O[C@H](COc1ccc(Cl)c(Cl)c1)CN1CCC(NCCCOc2ccc(Cl)c(Cl)c2)CC1.

What is the InChIKey of (2S)-1-(3,4-dichlorophenoxy)-3-[4-[3-(3,4-dichlorophenoxy)propylamino]piperidin-1-yl]propan-2-ol?

The InChIKey is HIXQGKVICMGUFA-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28Cl4N2O3/c24-20-4-2-18(12-22(20)26)31-11-1-8-28-16-6-9-29(10-7-16)14-17(30)15-32-19-3-5-21(25)23(27)13-19/h2-5,12-13,16-17,28,30H,1,6-11,14-15H2/t17-/m0/s1.

What are the key properties of (2S)-1-(3,4-dichlorophenoxy)-3-[4-[3-(3,4-dichlorophenoxy)propylamino]piperidin-1-yl]propan-2-ol?

(2S)-1-(3,4-dichlorophenoxy)-3-[4-[3-(3,4-dichlorophenoxy)propylamino]piperidin-1-yl]propan-2-ol has a molecular weight of 522.30 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(3,4-dichlorophenoxy)-3-[4-[3-(3,4-dichlorophenoxy)propylamino]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 138517946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).