3-[1-[[6-[(E)-but-2-enoxy]-1-benzofuran-2-yl]methylamino]ethenyl]pyridin-2-amine

C20H21N3O2 — CID 89316318

IUPAC3-[1-[[6-[(E)-but-2-enoxy]-1-benzofuran-2-yl]methylamino]ethenyl]pyridin-2-amine
SMILESC=C(NCc1cc2ccc(OC/C=C/C)cc2o1)c1cccnc1N
InChIInChI=1S/C20H21N3O2/c1-3-4-10-24-16-8-7-15-11-17(25-19(15)12-16)13-23-14(2)18-6-5-9-22-20(18)21/h3-9,11-12,23H,2,10,13H2,1H3,(H2,21,22)/b4-3+
InChIKeyKKUVSANSIBBQHA-ONEGZZNKSA-N
MW335.41 g/mol
LogP4.13
Rot. Bonds7

About 3-[1-[[6-[(E)-but-2-enoxy]-1-benzofuran-2-yl]methylamino]ethenyl]pyridin-2-amine

3-[1-[[6-[(E)-but-2-enoxy]-1-benzofuran-2-yl]methylamino]ethenyl]pyridin-2-amine (PubChem CID 89316318) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-[1-[[6-[(E)-but-2-enoxy]-1-benzofuran-2-yl]methylamino]ethenyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-[[6-[(E)-but-2-enoxy]-1-benzofuran-2-yl]methylamino]ethenyl]pyridin-2-amine
PubChem CID89316318
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name3-[1-[[6-[(E)-but-2-enoxy]-1-benzofuran-2-yl]methylamino]ethenyl]pyridin-2-amine
SMILESC=C(NCc1cc2ccc(OC/C=C/C)cc2o1)c1cccnc1N
InChIInChI=1S/C20H21N3O2/c1-3-4-10-24-16-8-7-15-11-17(25-19(15)12-16)13-23-14(2)18-6-5-9-22-20(18)21/h3-9,11-12,23H,2,10,13H2,1H3,(H2,21,22)/b4-3+
InChIKeyKKUVSANSIBBQHA-ONEGZZNKSA-N
XLogP4.13
TPSA73.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-[(E)-but-2-enoxy]-1-benzofuran-2-yl]methylamino]ethenyl]pyridin-2-amine?
The IUPAC name of 3-[1-[[6-[(E)-but-2-enoxy]-1-benzofuran-2-yl]methylamino]ethenyl]pyridin-2-amine (CID 89316318) is 3-[1-[[6-[(E)-but-2-enoxy]-1-benzofuran-2-yl]methylamino]ethenyl]pyridin-2-amine.
What is the SMILES notation for 3-[1-[[6-[(E)-but-2-enoxy]-1-benzofuran-2-yl]methylamino]ethenyl]pyridin-2-amine?
The canonical SMILES for 3-[1-[[6-[(E)-but-2-enoxy]-1-benzofuran-2-yl]methylamino]ethenyl]pyridin-2-amine is C=C(NCc1cc2ccc(OC/C=C/C)cc2o1)c1cccnc1N.
What is the InChIKey of 3-[1-[[6-[(E)-but-2-enoxy]-1-benzofuran-2-yl]methylamino]ethenyl]pyridin-2-amine?
The InChIKey is KKUVSANSIBBQHA-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-3-4-10-24-16-8-7-15-11-17(25-19(15)12-16)13-23-14(2)18-6-5-9-22-20(18)21/h3-9,11-12,23H,2,10,13H2,1H3,(H2,21,22)/b4-3+.
What are the key properties of 3-[1-[[6-[(E)-but-2-enoxy]-1-benzofuran-2-yl]methylamino]ethenyl]pyridin-2-amine?
3-[1-[[6-[(E)-but-2-enoxy]-1-benzofuran-2-yl]methylamino]ethenyl]pyridin-2-amine has a molecular weight of 335.41 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[6-[(E)-but-2-enoxy]-1-benzofuran-2-yl]methylamino]ethenyl]pyridin-2-amine is sourced from PubChem (CID 89316318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).