methyl 4-[2-[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzoate;dihydrochloride

C27H40Cl2N2O4 — CID 18002836

About methyl 4-[2-[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzoate;dihydrochloride

methyl 4-[2-[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzoate;dihydrochloride (PubChem CID 18002836) has the molecular formula C27H40Cl2N2O4 and a molecular weight of 527.53 g/mol. Its IUPAC name is methyl 4-[2-[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzoate;dihydrochloride.

Molecular Properties

• Compound Name: methyl 4-[2-[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzoate;dihydrochloride
• PubChem CID: 18002836
• Molecular Formula: C27H40Cl2N2O4
• Molecular Weight: 527.53 g/mol
• Exact Mass: 526.24
• IUPAC Name: methyl 4-[2-[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzoate;dihydrochloride
• SMILES: COC(=O)c1ccc(CCN2CCC(O)(CCN(C)c3ccc(OC(C)C)cc3)CC2)cc1.Cl.Cl
• InChI: InChI=1S/C27H38N2O4.2ClH/c1-21(2)33-25-11-9-24(10-12-25)28(3)18-14-27(31)15-19-29(20-16-27)17-13-22-5-7-23(8-6-22)26(30)32-4;;/h5-12,21,31H,13-20H2,1-4H3;2*1H
• InChIKey: XGBBDJCUQHJYIE-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzoate;dihydrochloride?

The IUPAC name of methyl 4-[2-[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzoate;dihydrochloride (CID 18002836) is methyl 4-[2-[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzoate;dihydrochloride.

What is the SMILES notation for methyl 4-[2-[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzoate;dihydrochloride?

The canonical SMILES for methyl 4-[2-[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzoate;dihydrochloride is COC(=O)c1ccc(CCN2CCC(O)(CCN(C)c3ccc(OC(C)C)cc3)CC2)cc1.Cl.Cl.

What is the InChIKey of methyl 4-[2-[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzoate;dihydrochloride?

The InChIKey is XGBBDJCUQHJYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4.2ClH/c1-21(2)33-25-11-9-24(10-12-25)28(3)18-14-27(31)15-19-29(20-16-27)17-13-22-5-7-23(8-6-22)26(30)32-4;;/h5-12,21,31H,13-20H2,1-4H3;2*1H.

What are the key properties of methyl 4-[2-[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzoate;dihydrochloride?

methyl 4-[2-[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzoate;dihydrochloride has a molecular weight of 527.53 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzoate;dihydrochloride is sourced from PubChem (CID 18002836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).