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

C26H38Cl2N2O4 — CID 21300703

IUPACmethyl 4-[[4-hydroxy-4-[2-(N-methyl-2-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzoate;dihydrochloride
SMILESCOC(=O)c1ccc(CN2CCC(O)(CCN(C)c3ccccc3OC(C)C)CC2)cc1.Cl.Cl
InChIInChI=1S/C26H36N2O4.2ClH/c1-20(2)32-24-8-6-5-7-23(24)27(3)16-13-26(30)14-17-28(18-15-26)19-21-9-11-22(12-10-21)25(29)31-4;;/h5-12,20,30H,13-19H2,1-4H3;2*1H
InChIKeyNEEUORBMRXLOCH-UHFFFAOYSA-N
MW513.51 g/mol
LogP4.96
Rot. Bonds9

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

methyl 4-[[4-hydroxy-4-[2-(N-methyl-2-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzoate;dihydrochloride (PubChem CID 21300703) has the molecular formula C26H38Cl2N2O4 and a molecular weight of 513.51 g/mol. Its IUPAC name is methyl 4-[[4-hydroxy-4-[2-(N-methyl-2-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 4-[[4-hydroxy-4-[2-(N-methyl-2-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzoate;dihydrochloride
PubChem CID21300703
Molecular FormulaC26H38Cl2N2O4
Molecular Weight513.51 g/mol
Exact Mass512.22
IUPAC Namemethyl 4-[[4-hydroxy-4-[2-(N-methyl-2-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzoate;dihydrochloride
SMILESCOC(=O)c1ccc(CN2CCC(O)(CCN(C)c3ccccc3OC(C)C)CC2)cc1.Cl.Cl
InChIInChI=1S/C26H36N2O4.2ClH/c1-20(2)32-24-8-6-5-7-23(24)27(3)16-13-26(30)14-17-28(18-15-26)19-21-9-11-22(12-10-21)25(29)31-4;;/h5-12,20,30H,13-19H2,1-4H3;2*1H
InChIKeyNEEUORBMRXLOCH-UHFFFAOYSA-N
XLogP4.96
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[2-[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzoate;dihydrochloride
CID 18002836
1-benzyl-4-[2-(2-butoxy-N-methylanilino)ethyl]piperidin-4-ol;dihydrochloride
CID 21300710
1-[(2-methoxyphenyl)methyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol
CID 21300668
1-[(3-chlorophenyl)methyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride
CID 21300675
4-[[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzonitrile
CID 21300628
methyl 4-[[4-(2-phenoxypropyl)piperazin-1-yl]methyl]benzoate
CID 54506508
methyl 4-(thiomorpholin-4-ylmethyl)benzoate
CID 10106210
methyl 4-[(4-hydrazinyl-4-methylpiperidin-1-yl)methyl]benzoate
CID 123447312
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
1-benzyl-4-[2-(4-hydroxy-N-methylanilino)ethyl]piperidin-4-ol
CID 21300720
4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-[(2-nitrophenyl)methyl]piperidin-4-ol;dihydrochloride
CID 21300857
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
CID 23724015

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-hydroxy-4-[2-(N-methyl-2-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzoate;dihydrochloride?
The IUPAC name of methyl 4-[[4-hydroxy-4-[2-(N-methyl-2-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzoate;dihydrochloride (CID 21300703) is methyl 4-[[4-hydroxy-4-[2-(N-methyl-2-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzoate;dihydrochloride.
What is the SMILES notation for methyl 4-[[4-hydroxy-4-[2-(N-methyl-2-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzoate;dihydrochloride?
The canonical SMILES for methyl 4-[[4-hydroxy-4-[2-(N-methyl-2-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzoate;dihydrochloride is COC(=O)c1ccc(CN2CCC(O)(CCN(C)c3ccccc3OC(C)C)CC2)cc1.Cl.Cl.
What is the InChIKey of methyl 4-[[4-hydroxy-4-[2-(N-methyl-2-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzoate;dihydrochloride?
The InChIKey is NEEUORBMRXLOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4.2ClH/c1-20(2)32-24-8-6-5-7-23(24)27(3)16-13-26(30)14-17-28(18-15-26)19-21-9-11-22(12-10-21)25(29)31-4;;/h5-12,20,30H,13-19H2,1-4H3;2*1H.
What are the key properties of methyl 4-[[4-hydroxy-4-[2-(N-methyl-2-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzoate;dihydrochloride?
methyl 4-[[4-hydroxy-4-[2-(N-methyl-2-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzoate;dihydrochloride has a molecular weight of 513.51 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-hydroxy-4-[2-(N-methyl-2-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzoate;dihydrochloride is sourced from PubChem (CID 21300703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).