2-amino-4-ethyl-5-fluoro-N-[[3-(3-methoxyphenoxy)phenyl]methyl]cyclohepta-1,4,6-triene-1-carboxamide

C24H25FN2O3 — CID 143856527

IUPAC2-amino-4-ethyl-5-fluoro-N-[[3-(3-methoxyphenoxy)phenyl]methyl]cyclohepta-1,4,6-triene-1-carboxamide
SMILESCCC1=C(F)C=CC(C(=O)NCc2cccc(Oc3cccc(OC)c3)c2)=C(N)C1
InChIInChI=1S/C24H25FN2O3/c1-3-17-13-23(26)21(10-11-22(17)25)24(28)27-15-16-6-4-8-19(12-16)30-20-9-5-7-18(14-20)29-2/h4-12,14H,3,13,15,26H2,1-2H3,(H,27,28)
InChIKeyOIKFJXHMJOIQED-UHFFFAOYSA-N
MW408.47 g/mol
LogP4.91
Rot. Bonds7

About 2-amino-4-ethyl-5-fluoro-N-[[3-(3-methoxyphenoxy)phenyl]methyl]cyclohepta-1,4,6-triene-1-carboxamide

2-amino-4-ethyl-5-fluoro-N-[[3-(3-methoxyphenoxy)phenyl]methyl]cyclohepta-1,4,6-triene-1-carboxamide (PubChem CID 143856527) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is 2-amino-4-ethyl-5-fluoro-N-[[3-(3-methoxyphenoxy)phenyl]methyl]cyclohepta-1,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name2-amino-4-ethyl-5-fluoro-N-[[3-(3-methoxyphenoxy)phenyl]methyl]cyclohepta-1,4,6-triene-1-carboxamide
PubChem CID143856527
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name2-amino-4-ethyl-5-fluoro-N-[[3-(3-methoxyphenoxy)phenyl]methyl]cyclohepta-1,4,6-triene-1-carboxamide
SMILESCCC1=C(F)C=CC(C(=O)NCc2cccc(Oc3cccc(OC)c3)c2)=C(N)C1
InChIInChI=1S/C24H25FN2O3/c1-3-17-13-23(26)21(10-11-22(17)25)24(28)27-15-16-6-4-8-19(12-16)30-20-9-5-7-18(14-20)29-2/h4-12,14H,3,13,15,26H2,1-2H3,(H,27,28)
InChIKeyOIKFJXHMJOIQED-UHFFFAOYSA-N
XLogP4.91
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-ethyl-5-fluoro-N-[[3-(3-methoxyphenoxy)phenyl]methyl]cyclohepta-1,4,6-triene-1-carboxamide?
The IUPAC name of 2-amino-4-ethyl-5-fluoro-N-[[3-(3-methoxyphenoxy)phenyl]methyl]cyclohepta-1,4,6-triene-1-carboxamide (CID 143856527) is 2-amino-4-ethyl-5-fluoro-N-[[3-(3-methoxyphenoxy)phenyl]methyl]cyclohepta-1,4,6-triene-1-carboxamide.
What is the SMILES notation for 2-amino-4-ethyl-5-fluoro-N-[[3-(3-methoxyphenoxy)phenyl]methyl]cyclohepta-1,4,6-triene-1-carboxamide?
The canonical SMILES for 2-amino-4-ethyl-5-fluoro-N-[[3-(3-methoxyphenoxy)phenyl]methyl]cyclohepta-1,4,6-triene-1-carboxamide is CCC1=C(F)C=CC(C(=O)NCc2cccc(Oc3cccc(OC)c3)c2)=C(N)C1.
What is the InChIKey of 2-amino-4-ethyl-5-fluoro-N-[[3-(3-methoxyphenoxy)phenyl]methyl]cyclohepta-1,4,6-triene-1-carboxamide?
The InChIKey is OIKFJXHMJOIQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-3-17-13-23(26)21(10-11-22(17)25)24(28)27-15-16-6-4-8-19(12-16)30-20-9-5-7-18(14-20)29-2/h4-12,14H,3,13,15,26H2,1-2H3,(H,27,28).
What are the key properties of 2-amino-4-ethyl-5-fluoro-N-[[3-(3-methoxyphenoxy)phenyl]methyl]cyclohepta-1,4,6-triene-1-carboxamide?
2-amino-4-ethyl-5-fluoro-N-[[3-(3-methoxyphenoxy)phenyl]methyl]cyclohepta-1,4,6-triene-1-carboxamide has a molecular weight of 408.47 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-ethyl-5-fluoro-N-[[3-(3-methoxyphenoxy)phenyl]methyl]cyclohepta-1,4,6-triene-1-carboxamide is sourced from PubChem (CID 143856527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).