1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine

C25H35FN2O3 — CID 23723652

IUPAC1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
SMILESCOc1ccc(CN(C)CC2CCCN(CCc3ccc(F)cc3)C2)c(OC)c1OC
InChIInChI=1S/C25H35FN2O3/c1-27(18-21-9-12-23(29-2)25(31-4)24(21)30-3)16-20-6-5-14-28(17-20)15-13-19-7-10-22(26)11-8-19/h7-12,20H,5-6,13-18H2,1-4H3
InChIKeyRXAMPQMIJXZLCC-UHFFFAOYSA-N
MW430.56 g/mol
LogP4.24
Rot. Bonds10

About 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine

1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine (PubChem CID 23723652) has the molecular formula C25H35FN2O3 and a molecular weight of 430.56 g/mol. Its IUPAC name is 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
PubChem CID23723652
Molecular FormulaC25H35FN2O3
Molecular Weight430.56 g/mol
Exact Mass430.26
IUPAC Name1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
SMILESCOc1ccc(CN(C)CC2CCCN(CCc3ccc(F)cc3)C2)c(OC)c1OC
InChIInChI=1S/C25H35FN2O3/c1-27(18-21-9-12-23(29-2)25(31-4)24(21)30-3)16-20-6-5-14-28(17-20)15-13-19-7-10-22(26)11-8-19/h7-12,20H,5-6,13-18H2,1-4H3
InChIKeyRXAMPQMIJXZLCC-UHFFFAOYSA-N
XLogP4.24
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine?
The IUPAC name of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine (CID 23723652) is 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine is COc1ccc(CN(C)CC2CCCN(CCc3ccc(F)cc3)C2)c(OC)c1OC.
What is the InChIKey of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine?
The InChIKey is RXAMPQMIJXZLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN2O3/c1-27(18-21-9-12-23(29-2)25(31-4)24(21)30-3)16-20-6-5-14-28(17-20)15-13-19-7-10-22(26)11-8-19/h7-12,20H,5-6,13-18H2,1-4H3.
What are the key properties of 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine?
1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine has a molecular weight of 430.56 g/mol, XLogP of 4.24, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine is sourced from PubChem (CID 23723652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).