N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1-(3-methoxyphenyl)-N-methyl-1-pyridin-2-ylmethanamine

C28H34FN3O2 — CID 121413416

IUPACN-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1-(3-methoxyphenyl)-N-methyl-1-pyridin-2-ylmethanamine
SMILESCOc1cccc(C(c2ccccn2)N(C)CC2CCN(CCOc3ccccc3F)CC2)c1
InChIInChI=1S/C28H34FN3O2/c1-31(28(26-11-5-6-15-30-26)23-8-7-9-24(20-23)33-2)21-22-13-16-32(17-14-22)18-19-34-27-12-4-3-10-25(27)29/h3-12,15,20,22,28H,13-14,16-19,21H2,1-2H3
InChIKeyHGYYBTRTDOMMDM-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.04
Rot. Bonds10

About N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1-(3-methoxyphenyl)-N-methyl-1-pyridin-2-ylmethanamine

N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1-(3-methoxyphenyl)-N-methyl-1-pyridin-2-ylmethanamine (PubChem CID 121413416) has the molecular formula C28H34FN3O2 and a molecular weight of 463.60 g/mol. Its IUPAC name is N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1-(3-methoxyphenyl)-N-methyl-1-pyridin-2-ylmethanamine.

Molecular Properties

Compound NameN-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1-(3-methoxyphenyl)-N-methyl-1-pyridin-2-ylmethanamine
PubChem CID121413416
Molecular FormulaC28H34FN3O2
Molecular Weight463.60 g/mol
Exact Mass463.26
IUPAC NameN-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1-(3-methoxyphenyl)-N-methyl-1-pyridin-2-ylmethanamine
SMILESCOc1cccc(C(c2ccccn2)N(C)CC2CCN(CCOc3ccccc3F)CC2)c1
InChIInChI=1S/C28H34FN3O2/c1-31(28(26-11-5-6-15-30-26)23-8-7-9-24(20-23)33-2)21-22-13-16-32(17-14-22)18-19-34-27-12-4-3-10-25(27)29/h3-12,15,20,22,28H,13-14,16-19,21H2,1-2H3
InChIKeyHGYYBTRTDOMMDM-UHFFFAOYSA-N
XLogP5.04
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1-(3-methoxyphenyl)-N-methyl-1-pyridin-2-ylmethanamine?
The IUPAC name of N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1-(3-methoxyphenyl)-N-methyl-1-pyridin-2-ylmethanamine (CID 121413416) is N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1-(3-methoxyphenyl)-N-methyl-1-pyridin-2-ylmethanamine.
What is the SMILES notation for N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1-(3-methoxyphenyl)-N-methyl-1-pyridin-2-ylmethanamine?
The canonical SMILES for N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1-(3-methoxyphenyl)-N-methyl-1-pyridin-2-ylmethanamine is COc1cccc(C(c2ccccn2)N(C)CC2CCN(CCOc3ccccc3F)CC2)c1.
What is the InChIKey of N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1-(3-methoxyphenyl)-N-methyl-1-pyridin-2-ylmethanamine?
The InChIKey is HGYYBTRTDOMMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O2/c1-31(28(26-11-5-6-15-30-26)23-8-7-9-24(20-23)33-2)21-22-13-16-32(17-14-22)18-19-34-27-12-4-3-10-25(27)29/h3-12,15,20,22,28H,13-14,16-19,21H2,1-2H3.
What are the key properties of N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1-(3-methoxyphenyl)-N-methyl-1-pyridin-2-ylmethanamine?
N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1-(3-methoxyphenyl)-N-methyl-1-pyridin-2-ylmethanamine has a molecular weight of 463.60 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-1-(3-methoxyphenyl)-N-methyl-1-pyridin-2-ylmethanamine is sourced from PubChem (CID 121413416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).