2-[[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-4-methoxyphenol

C23H31FN2O2 — CID 42591152

IUPAC2-[[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(CN(C)CC2CCN(CCc3ccccc3F)CC2)c1
InChIInChI=1S/C23H31FN2O2/c1-25(17-20-15-21(28-2)7-8-23(20)27)16-18-9-12-26(13-10-18)14-11-19-5-3-4-6-22(19)24/h3-8,15,18,27H,9-14,16-17H2,1-2H3
InChIKeyZJTFQFBSNOVULI-UHFFFAOYSA-N
MW386.51 g/mol
LogP3.93
Rot. Bonds8

About 2-[[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-4-methoxyphenol

2-[[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-4-methoxyphenol (PubChem CID 42591152) has the molecular formula C23H31FN2O2 and a molecular weight of 386.51 g/mol. Its IUPAC name is 2-[[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-4-methoxyphenol
PubChem CID42591152
Molecular FormulaC23H31FN2O2
Molecular Weight386.51 g/mol
Exact Mass386.24
IUPAC Name2-[[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(CN(C)CC2CCN(CCc3ccccc3F)CC2)c1
InChIInChI=1S/C23H31FN2O2/c1-25(17-20-15-21(28-2)7-8-23(20)27)16-18-9-12-26(13-10-18)14-11-19-5-3-4-6-22(19)24/h3-8,15,18,27H,9-14,16-17H2,1-2H3
InChIKeyZJTFQFBSNOVULI-UHFFFAOYSA-N
XLogP3.93
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-2-methoxyphenol
CID 26406188
2-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]phenol
CID 82979927
N-[(4-fluorophenyl)methyl]-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methylmethanamine
CID 26407576
4-chloro-2-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol
CID 42383425
N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methyl-2-piperidin-1-ylacetamide
CID 25461385
methyl 4-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylcarbamoyl]benzoate
CID 25446804
N-benzyl-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 23723586
5-[[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-2-methoxyphenol
CID 25303878
2-[[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-5-methoxy-1H-pyridin-4-one
CID 72877232
2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenol
CID 82980533
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-(quinolin-2-ylmethyl)methanamine
CID 26396180
N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methyloxolane-2-carboxamide
CID 45210723

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-4-methoxyphenol?
The IUPAC name of 2-[[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-4-methoxyphenol (CID 42591152) is 2-[[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-4-methoxyphenol.
What is the SMILES notation for 2-[[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-4-methoxyphenol?
The canonical SMILES for 2-[[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-4-methoxyphenol is COc1ccc(O)c(CN(C)CC2CCN(CCc3ccccc3F)CC2)c1.
What is the InChIKey of 2-[[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-4-methoxyphenol?
The InChIKey is ZJTFQFBSNOVULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O2/c1-25(17-20-15-21(28-2)7-8-23(20)27)16-18-9-12-26(13-10-18)14-11-19-5-3-4-6-22(19)24/h3-8,15,18,27H,9-14,16-17H2,1-2H3.
What are the key properties of 2-[[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-4-methoxyphenol?
2-[[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-4-methoxyphenol has a molecular weight of 386.51 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]methyl-methylamino]methyl]-4-methoxyphenol is sourced from PubChem (CID 42591152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).