4-[1-(dimethylamino)-3-[2-[2-[4-(dimethylamino)phenyl]ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;dihydrochloride

C25H36Cl2N2O5 — CID 3070709

About 4-[1-(dimethylamino)-3-[2-[2-[4-(dimethylamino)phenyl]ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;dihydrochloride

4-[1-(dimethylamino)-3-[2-[2-[4-(dimethylamino)phenyl]ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;dihydrochloride (PubChem CID 3070709) has the molecular formula C25H36Cl2N2O5 and a molecular weight of 515.48 g/mol. Its IUPAC name is 4-[1-(dimethylamino)-3-[2-[2-[4-(dimethylamino)phenyl]ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 4-[1-(dimethylamino)-3-[2-[2-[4-(dimethylamino)phenyl]ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;dihydrochloride
• PubChem CID: 3070709
• Molecular Formula: C25H36Cl2N2O5
• Molecular Weight: 515.48 g/mol
• Exact Mass: 514.20
• IUPAC Name: 4-[1-(dimethylamino)-3-[2-[2-[4-(dimethylamino)phenyl]ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;dihydrochloride
• SMILES: CN(C)CC(COc1ccccc1CCc1ccc(N(C)C)cc1)OC(=O)CCC(=O)O.Cl.Cl
• InChI: InChI=1S/C25H34N2O5.2ClH/c1-26(2)17-22(32-25(30)16-15-24(28)29)18-31-23-8-6-5-7-20(23)12-9-19-10-13-21(14-11-19)27(3)4;;/h5-8,10-11,13-14,22H,9,12,15-18H2,1-4H3,(H,28,29);2*1H
• InChIKey: UOWCWVIUCLJTSU-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.48
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(dimethylamino)-3-[2-[2-[4-(dimethylamino)phenyl]ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;dihydrochloride?

The IUPAC name of 4-[1-(dimethylamino)-3-[2-[2-[4-(dimethylamino)phenyl]ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;dihydrochloride (CID 3070709) is 4-[1-(dimethylamino)-3-[2-[2-[4-(dimethylamino)phenyl]ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;dihydrochloride.

What is the SMILES notation for 4-[1-(dimethylamino)-3-[2-[2-[4-(dimethylamino)phenyl]ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;dihydrochloride?

The canonical SMILES for 4-[1-(dimethylamino)-3-[2-[2-[4-(dimethylamino)phenyl]ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;dihydrochloride is CN(C)CC(COc1ccccc1CCc1ccc(N(C)C)cc1)OC(=O)CCC(=O)O.Cl.Cl.

What is the InChIKey of 4-[1-(dimethylamino)-3-[2-[2-[4-(dimethylamino)phenyl]ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;dihydrochloride?

The InChIKey is UOWCWVIUCLJTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5.2ClH/c1-26(2)17-22(32-25(30)16-15-24(28)29)18-31-23-8-6-5-7-20(23)12-9-19-10-13-21(14-11-19)27(3)4;;/h5-8,10-11,13-14,22H,9,12,15-18H2,1-4H3,(H,28,29);2*1H.

What are the key properties of 4-[1-(dimethylamino)-3-[2-[2-[4-(dimethylamino)phenyl]ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;dihydrochloride?

4-[1-(dimethylamino)-3-[2-[2-[4-(dimethylamino)phenyl]ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;dihydrochloride has a molecular weight of 515.48 g/mol, XLogP of 4.10, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(dimethylamino)-3-[2-[2-[4-(dimethylamino)phenyl]ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;dihydrochloride is sourced from PubChem (CID 3070709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).