3-[1-[[6-(2-methylbutoxy)-1-benzofuran-2-yl]methylamino]ethenyl]pyridine-2,6-diamine

C21H26N4O2 — CID 89316306

IUPAC3-[1-[[6-(2-methylbutoxy)-1-benzofuran-2-yl]methylamino]ethenyl]pyridine-2,6-diamine
SMILESC=C(NCc1cc2ccc(OCC(C)CC)cc2o1)c1ccc(N)nc1N
InChIInChI=1S/C21H26N4O2/c1-4-13(2)12-26-16-6-5-15-9-17(27-19(15)10-16)11-24-14(3)18-7-8-20(22)25-21(18)23/h5-10,13,24H,3-4,11-12H2,1-2H3,(H4,22,23,25)
InChIKeyHEBYRRWNHWVBJY-UHFFFAOYSA-N
MW366.47 g/mol
LogP4.18
Rot. Bonds8

About 3-[1-[[6-(2-methylbutoxy)-1-benzofuran-2-yl]methylamino]ethenyl]pyridine-2,6-diamine

3-[1-[[6-(2-methylbutoxy)-1-benzofuran-2-yl]methylamino]ethenyl]pyridine-2,6-diamine (PubChem CID 89316306) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-[1-[[6-(2-methylbutoxy)-1-benzofuran-2-yl]methylamino]ethenyl]pyridine-2,6-diamine.

Molecular Properties

Compound Name3-[1-[[6-(2-methylbutoxy)-1-benzofuran-2-yl]methylamino]ethenyl]pyridine-2,6-diamine
PubChem CID89316306
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name3-[1-[[6-(2-methylbutoxy)-1-benzofuran-2-yl]methylamino]ethenyl]pyridine-2,6-diamine
SMILESC=C(NCc1cc2ccc(OCC(C)CC)cc2o1)c1ccc(N)nc1N
InChIInChI=1S/C21H26N4O2/c1-4-13(2)12-26-16-6-5-15-9-17(27-19(15)10-16)11-24-14(3)18-7-8-20(22)25-21(18)23/h5-10,13,24H,3-4,11-12H2,1-2H3,(H4,22,23,25)
InChIKeyHEBYRRWNHWVBJY-UHFFFAOYSA-N
XLogP4.18
TPSA99.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-(2-methylbutoxy)-1-benzofuran-2-yl]methylamino]ethenyl]pyridine-2,6-diamine?
The IUPAC name of 3-[1-[[6-(2-methylbutoxy)-1-benzofuran-2-yl]methylamino]ethenyl]pyridine-2,6-diamine (CID 89316306) is 3-[1-[[6-(2-methylbutoxy)-1-benzofuran-2-yl]methylamino]ethenyl]pyridine-2,6-diamine.
What is the SMILES notation for 3-[1-[[6-(2-methylbutoxy)-1-benzofuran-2-yl]methylamino]ethenyl]pyridine-2,6-diamine?
The canonical SMILES for 3-[1-[[6-(2-methylbutoxy)-1-benzofuran-2-yl]methylamino]ethenyl]pyridine-2,6-diamine is C=C(NCc1cc2ccc(OCC(C)CC)cc2o1)c1ccc(N)nc1N.
What is the InChIKey of 3-[1-[[6-(2-methylbutoxy)-1-benzofuran-2-yl]methylamino]ethenyl]pyridine-2,6-diamine?
The InChIKey is HEBYRRWNHWVBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-4-13(2)12-26-16-6-5-15-9-17(27-19(15)10-16)11-24-14(3)18-7-8-20(22)25-21(18)23/h5-10,13,24H,3-4,11-12H2,1-2H3,(H4,22,23,25).
What are the key properties of 3-[1-[[6-(2-methylbutoxy)-1-benzofuran-2-yl]methylamino]ethenyl]pyridine-2,6-diamine?
3-[1-[[6-(2-methylbutoxy)-1-benzofuran-2-yl]methylamino]ethenyl]pyridine-2,6-diamine has a molecular weight of 366.47 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[6-(2-methylbutoxy)-1-benzofuran-2-yl]methylamino]ethenyl]pyridine-2,6-diamine is sourced from PubChem (CID 89316306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).