1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2-[4-butoxy-2-(hydroxymethyl)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride

C28H42Cl2N2O5 — CID 21300777

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2-[4-butoxy-2-(hydroxymethyl)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride
SMILESCCCCOc1ccc(N(C)CCC2(O)CCN(CCc3ccc4c(c3)OCO4)CC2)c(CO)c1.Cl.Cl
InChIInChI=1S/C28H40N2O5.2ClH/c1-3-4-17-33-24-6-7-25(23(19-24)20-31)29(2)14-10-28(32)11-15-30(16-12-28)13-9-22-5-8-26-27(18-22)35-21-34-26;;/h5-8,18-19,31-32H,3-4,9-17,20-21H2,1-2H3;2*1H
InChIKeyKGVRUCUGJXLBKZ-UHFFFAOYSA-N
MW557.56 g/mol
LogP4.83
Rot. Bonds12

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2-[4-butoxy-2-(hydroxymethyl)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride

1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2-[4-butoxy-2-(hydroxymethyl)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride (PubChem CID 21300777) has the molecular formula C28H42Cl2N2O5 and a molecular weight of 557.56 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2-[4-butoxy-2-(hydroxymethyl)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2-[4-butoxy-2-(hydroxymethyl)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride
PubChem CID21300777
Molecular FormulaC28H42Cl2N2O5
Molecular Weight557.56 g/mol
Exact Mass556.25
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2-[4-butoxy-2-(hydroxymethyl)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride
SMILESCCCCOc1ccc(N(C)CCC2(O)CCN(CCc3ccc4c(c3)OCO4)CC2)c(CO)c1.Cl.Cl
InChIInChI=1S/C28H40N2O5.2ClH/c1-3-4-17-33-24-6-7-25(23(19-24)20-31)29(2)14-10-28(32)11-15-30(16-12-28)13-9-22-5-8-26-27(18-22)35-21-34-26;;/h5-8,18-19,31-32H,3-4,9-17,20-21H2,1-2H3;2*1H
InChIKeyKGVRUCUGJXLBKZ-UHFFFAOYSA-N
XLogP4.83
TPSA74.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.56
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-butoxy-N-methylanilino)ethyl]-1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-ol;dihydrochloride
CID 21300795
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine;dihydrochloride
CID 66996145
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine
CID 24738725
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-ol
CID 82480573
1-[2-(4-bromophenyl)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol
CID 18002847
3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-butyl-1-methylurea
CID 112975151
5-[(5-butoxy-2,2-dimethyloxolan-3-yl)methyl]-1,3-benzodioxole
CID 11449628
4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]-1-(2-phenoxyethyl)piperidin-4-ol;dihydrochloride
CID 21300860
1-[2-(4-fluorophenoxy)ethyl]-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-4-ol;dihydrochloride
CID 21300652
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2-[4-butoxy-2-(hydroxymethyl)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2-[4-butoxy-2-(hydroxymethyl)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride (CID 21300777) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2-[4-butoxy-2-(hydroxymethyl)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2-[4-butoxy-2-(hydroxymethyl)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2-[4-butoxy-2-(hydroxymethyl)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride is CCCCOc1ccc(N(C)CCC2(O)CCN(CCc3ccc4c(c3)OCO4)CC2)c(CO)c1.Cl.Cl.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2-[4-butoxy-2-(hydroxymethyl)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride?
The InChIKey is KGVRUCUGJXLBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O5.2ClH/c1-3-4-17-33-24-6-7-25(23(19-24)20-31)29(2)14-10-28(32)11-15-30(16-12-28)13-9-22-5-8-26-27(18-22)35-21-34-26;;/h5-8,18-19,31-32H,3-4,9-17,20-21H2,1-2H3;2*1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2-[4-butoxy-2-(hydroxymethyl)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2-[4-butoxy-2-(hydroxymethyl)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride has a molecular weight of 557.56 g/mol, XLogP of 4.83, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[2-[4-butoxy-2-(hydroxymethyl)-N-methylanilino]ethyl]piperidin-4-ol;dihydrochloride is sourced from PubChem (CID 21300777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).