2-[4-[4-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-1-yl]piperidin-1-yl]ethanol;ethane

C23H41N3O2 — CID 164871158

IUPAC2-[4-[4-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-1-yl]piperidin-1-yl]ethanol;ethane
SMILESCC.CCc1cc(N)c(OC)cc1C1CCN(C2CCN(CCO)CC2)CC1
InChIInChI=1S/C21H35N3O2.C2H6/c1-3-16-14-20(22)21(26-2)15-19(16)17-4-10-24(11-5-17)18-6-8-23(9-7-18)12-13-25;1-2/h14-15,17-18,25H,3-13,22H2,1-2H3;1-2H3
InChIKeyKQSMXAILJOPYFY-UHFFFAOYSA-N
MW391.60 g/mol
LogP3.50
Rot. Bonds6

About 2-[4-[4-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-1-yl]piperidin-1-yl]ethanol;ethane

2-[4-[4-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-1-yl]piperidin-1-yl]ethanol;ethane (PubChem CID 164871158) has the molecular formula C23H41N3O2 and a molecular weight of 391.60 g/mol. Its IUPAC name is 2-[4-[4-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-1-yl]piperidin-1-yl]ethanol;ethane.

Molecular Properties

Compound Name2-[4-[4-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-1-yl]piperidin-1-yl]ethanol;ethane
PubChem CID164871158
Molecular FormulaC23H41N3O2
Molecular Weight391.60 g/mol
Exact Mass391.32
IUPAC Name2-[4-[4-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-1-yl]piperidin-1-yl]ethanol;ethane
SMILESCC.CCc1cc(N)c(OC)cc1C1CCN(C2CCN(CCO)CC2)CC1
InChIInChI=1S/C21H35N3O2.C2H6/c1-3-16-14-20(22)21(26-2)15-19(16)17-4-10-24(11-5-17)18-6-8-23(9-7-18)12-13-25;1-2/h14-15,17-18,25H,3-13,22H2,1-2H3;1-2H3
InChIKeyKQSMXAILJOPYFY-UHFFFAOYSA-N
XLogP3.50
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.60
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-1-yl]propane-1,2-diol
CID 66711213
5-ethyl-2-methoxy-4-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]aniline
CID 177085199
ethane;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine;methane
CID 167595027
4-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]-2-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175428489
2-[4-[[(Z)-1-(4-amino-3-methoxyphenyl)but-1-enyl]amino]piperidin-1-yl]ethanol
CID 143660460
5-chloro-4-[4-[4-(2-fluoroethyl)piperazin-1-yl]piperidin-1-yl]-2-methoxyaniline
CID 59452960
2-[4-(2-methoxy-4,5-dimethylphenyl)piperidin-1-yl]ethanamine
CID 116962841
(4-amino-3-methoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 90104243
2-methoxy-4-[4-[4-(2-methylsulfonylethyl)piperazin-1-yl]cyclohexyl]aniline
CID 59452816
5-ethyl-3-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline
CID 155240094
4-(2-methoxyphenyl)-1-propylpiperidine
CID 71653734
2,5-dimethoxy-4-(4-piperidin-1-ylpiperidin-1-yl)aniline
CID 59452610

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-1-yl]piperidin-1-yl]ethanol;ethane?
The IUPAC name of 2-[4-[4-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-1-yl]piperidin-1-yl]ethanol;ethane (CID 164871158) is 2-[4-[4-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-1-yl]piperidin-1-yl]ethanol;ethane.
What is the SMILES notation for 2-[4-[4-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-1-yl]piperidin-1-yl]ethanol;ethane?
The canonical SMILES for 2-[4-[4-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-1-yl]piperidin-1-yl]ethanol;ethane is CC.CCc1cc(N)c(OC)cc1C1CCN(C2CCN(CCO)CC2)CC1.
What is the InChIKey of 2-[4-[4-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-1-yl]piperidin-1-yl]ethanol;ethane?
The InChIKey is KQSMXAILJOPYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2.C2H6/c1-3-16-14-20(22)21(26-2)15-19(16)17-4-10-24(11-5-17)18-6-8-23(9-7-18)12-13-25;1-2/h14-15,17-18,25H,3-13,22H2,1-2H3;1-2H3.
What are the key properties of 2-[4-[4-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-1-yl]piperidin-1-yl]ethanol;ethane?
2-[4-[4-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-1-yl]piperidin-1-yl]ethanol;ethane has a molecular weight of 391.60 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-1-yl]piperidin-1-yl]ethanol;ethane is sourced from PubChem (CID 164871158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).