4-[4-[[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]but-3-yn-1-ol

C27H36N2O2 — CID 45230293

IUPAC4-[4-[[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]but-3-yn-1-ol
SMILESCOc1ccccc1CCN1CCCC(CN(C)Cc2ccc(C#CCCO)cc2)C1
InChIInChI=1S/C27H36N2O2/c1-28(20-24-14-12-23(13-15-24)8-5-6-19-30)21-25-9-7-17-29(22-25)18-16-26-10-3-4-11-27(26)31-2/h3-4,10-15,25,30H,6-7,9,16-22H2,1-2H3
InChIKeyAUFJYPOUMIDWPF-UHFFFAOYSA-N
MW420.60 g/mol
LogP3.82
Rot. Bonds9

About 4-[4-[[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]but-3-yn-1-ol

4-[4-[[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]but-3-yn-1-ol (PubChem CID 45230293) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 4-[4-[[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-[[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]but-3-yn-1-ol
PubChem CID45230293
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name4-[4-[[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]but-3-yn-1-ol
SMILESCOc1ccccc1CCN1CCCC(CN(C)Cc2ccc(C#CCCO)cc2)C1
InChIInChI=1S/C27H36N2O2/c1-28(20-24-14-12-23(13-15-24)8-5-6-19-30)21-25-9-7-17-29(22-25)18-16-26-10-3-4-11-27(26)31-2/h3-4,10-15,25,30H,6-7,9,16-22H2,1-2H3
InChIKeyAUFJYPOUMIDWPF-UHFFFAOYSA-N
XLogP3.82
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone
CID 29029788
2-methoxy-6-[[methyl-[[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]amino]methyl]phenol
CID 45244943
4-[4-[[ethyl-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]amino]methyl]phenyl]but-3-yn-1-ol
CID 23723545
1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine
CID 31018719
6-[[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-1H-pyrimidine-2,4-dione
CID 97277717
N-benzyl-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 23723586
1-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea
CID 26391346
N'-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide
CID 23723725
N'-[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide
CID 42287360
N-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 42212910
N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylsulfamoyl]-N-methylethanamine
CID 97282112
1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine
CID 29000140

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-[[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]but-3-yn-1-ol (CID 45230293) is 4-[4-[[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-[[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-[[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]but-3-yn-1-ol is COc1ccccc1CCN1CCCC(CN(C)Cc2ccc(C#CCCO)cc2)C1.
What is the InChIKey of 4-[4-[[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]but-3-yn-1-ol?
The InChIKey is AUFJYPOUMIDWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-28(20-24-14-12-23(13-15-24)8-5-6-19-30)21-25-9-7-17-29(22-25)18-16-26-10-3-4-11-27(26)31-2/h3-4,10-15,25,30H,6-7,9,16-22H2,1-2H3.
What are the key properties of 4-[4-[[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]but-3-yn-1-ol?
4-[4-[[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]but-3-yn-1-ol has a molecular weight of 420.60 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 45230293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).