1-[6-[4-[[2-(2,4-difluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyridinyl]ethenamine

C23H23F2N3O2 — CID 89054451

IUPAC1-[6-[4-[[2-(2,4-difluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyridinyl]ethenamine
SMILESC=C(N)c1ccc(Oc2ccc(CNCCc3ccc(F)cc3F)cc2OC)nc1
InChIInChI=1S/C23H23F2N3O2/c1-15(26)18-5-8-23(28-14-18)30-21-7-3-16(11-22(21)29-2)13-27-10-9-17-4-6-19(24)12-20(17)25/h3-8,11-12,14,27H,1,9-10,13,26H2,2H3
InChIKeyHQTHXQSYUGHCSJ-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.42
Rot. Bonds9

About 1-[6-[4-[[2-(2,4-difluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyridinyl]ethenamine

1-[6-[4-[[2-(2,4-difluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyridinyl]ethenamine (PubChem CID 89054451) has the molecular formula C23H23F2N3O2 and a molecular weight of 411.45 g/mol. Its IUPAC name is 1-[6-[4-[[2-(2,4-difluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyridinyl]ethenamine.

Molecular Properties

Compound Name1-[6-[4-[[2-(2,4-difluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyridinyl]ethenamine
PubChem CID89054451
Molecular FormulaC23H23F2N3O2
Molecular Weight411.45 g/mol
Exact Mass411.18
IUPAC Name1-[6-[4-[[2-(2,4-difluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyridinyl]ethenamine
SMILESC=C(N)c1ccc(Oc2ccc(CNCCc3ccc(F)cc3F)cc2OC)nc1
InChIInChI=1S/C23H23F2N3O2/c1-15(26)18-5-8-23(28-14-18)30-21-7-3-16(11-22(21)29-2)13-27-10-9-17-4-6-19(24)12-20(17)25/h3-8,11-12,14,27H,1,9-10,13,26H2,2H3
InChIKeyHQTHXQSYUGHCSJ-UHFFFAOYSA-N
XLogP4.42
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[6-[4-[[2-(2-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid
CID 90705192
methanesulfonic acid;6-[2-methoxy-4-(propylaminomethyl)phenoxy]pyridine-3-carboxamide
CID 87561327
6-[4-[(hexylamino)methyl]-2-methoxyphenoxy]pyridine-3-carboxamide;methanesulfonic acid
CID 87560034
N-[[6-(2,4-difluorophenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 62297251
3-methoxy-4-[[5-[(3-methylbutylamino)methyl]-2-pyridinyl]oxy]benzamide
CID 142891069
2-(4-fluorophenyl)-N-[(3-methoxy-4-propoxyphenyl)methyl]ethanamine
CID 29225866
6-[4-(hydroxymethyl)-2-methoxyphenoxy]pyridine-3-carboximidamide
CID 107743265
3-(2,4-difluorophenyl)-1-(3,4-dimethoxyphenyl)propan-1-one
CID 53417201
[[6-[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carbonyl]amino]methanesulfonic acid
CID 87559416
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 4719716
2-(4-fluorophenyl)-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]ethanamine
CID 4724668
N-[[6-(2,5-difluorophenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 63273316

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[[2-(2,4-difluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyridinyl]ethenamine?
The IUPAC name of 1-[6-[4-[[2-(2,4-difluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyridinyl]ethenamine (CID 89054451) is 1-[6-[4-[[2-(2,4-difluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyridinyl]ethenamine.
What is the SMILES notation for 1-[6-[4-[[2-(2,4-difluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyridinyl]ethenamine?
The canonical SMILES for 1-[6-[4-[[2-(2,4-difluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyridinyl]ethenamine is C=C(N)c1ccc(Oc2ccc(CNCCc3ccc(F)cc3F)cc2OC)nc1.
What is the InChIKey of 1-[6-[4-[[2-(2,4-difluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyridinyl]ethenamine?
The InChIKey is HQTHXQSYUGHCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O2/c1-15(26)18-5-8-23(28-14-18)30-21-7-3-16(11-22(21)29-2)13-27-10-9-17-4-6-19(24)12-20(17)25/h3-8,11-12,14,27H,1,9-10,13,26H2,2H3.
What are the key properties of 1-[6-[4-[[2-(2,4-difluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyridinyl]ethenamine?
1-[6-[4-[[2-(2,4-difluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyridinyl]ethenamine has a molecular weight of 411.45 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[[2-(2,4-difluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyridinyl]ethenamine is sourced from PubChem (CID 89054451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).