2,6-diamino-N-[[6-[2-[(3E)-penta-1,3-dien-3-yl]oxyethoxy]-1-benzofuran-2-yl]methyl]pyridine-3-carboxamide;ethene

C24H28N4O4 — CID 143305154

IUPAC2,6-diamino-N-[[6-[2-[(3E)-penta-1,3-dien-3-yl]oxyethoxy]-1-benzofuran-2-yl]methyl]pyridine-3-carboxamide;ethene
SMILESC=C.C=C/C(=C\C)OCCOc1ccc2cc(CNC(=O)c3ccc(N)nc3N)oc2c1
InChIInChI=1S/C22H24N4O4.C2H4/c1-3-15(4-2)28-9-10-29-16-6-5-14-11-17(30-19(14)12-16)13-25-22(27)18-7-8-20(23)26-21(18)24;1-2/h3-8,11-12H,1,9-10,13H2,2H3,(H,25,27)(H4,23,24,26);1-2H2/b15-4+;
InChIKeyHIJUWZYLCQUUFH-HDNKIUSMSA-N
MW436.51 g/mol
LogP4.21
Rot. Bonds9

About 2,6-diamino-N-[[6-[2-[(3E)-penta-1,3-dien-3-yl]oxyethoxy]-1-benzofuran-2-yl]methyl]pyridine-3-carboxamide;ethene

2,6-diamino-N-[[6-[2-[(3E)-penta-1,3-dien-3-yl]oxyethoxy]-1-benzofuran-2-yl]methyl]pyridine-3-carboxamide;ethene (PubChem CID 143305154) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2,6-diamino-N-[[6-[2-[(3E)-penta-1,3-dien-3-yl]oxyethoxy]-1-benzofuran-2-yl]methyl]pyridine-3-carboxamide;ethene.

Molecular Properties

Compound Name2,6-diamino-N-[[6-[2-[(3E)-penta-1,3-dien-3-yl]oxyethoxy]-1-benzofuran-2-yl]methyl]pyridine-3-carboxamide;ethene
PubChem CID143305154
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name2,6-diamino-N-[[6-[2-[(3E)-penta-1,3-dien-3-yl]oxyethoxy]-1-benzofuran-2-yl]methyl]pyridine-3-carboxamide;ethene
SMILESC=C.C=C/C(=C\C)OCCOc1ccc2cc(CNC(=O)c3ccc(N)nc3N)oc2c1
InChIInChI=1S/C22H24N4O4.C2H4/c1-3-15(4-2)28-9-10-29-16-6-5-14-11-17(30-19(14)12-16)13-25-22(27)18-7-8-20(23)26-21(18)24;1-2/h3-8,11-12H,1,9-10,13H2,2H3,(H,25,27)(H4,23,24,26);1-2H2/b15-4+;
InChIKeyHIJUWZYLCQUUFH-HDNKIUSMSA-N
XLogP4.21
TPSA125.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2,6-diamino-N-[(6-ethoxy-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide
CID 11960730
3-[1-[[6-(2-methylbutoxy)-1-benzofuran-2-yl]methylamino]ethenyl]pyridine-2,6-diamine
CID 89316306
2-amino-N-[[6-(2-methylpropoxy)-1-benzofuran-2-yl]methyl]pyridine-3-carboxamide;ethane
CID 143305177
2-amino-6-fluoro-N-[(6-methyl-1-benzofuran-2-yl)methyl]pyridine-3-carboxamide;ethane;ethene;pentane
CID 143305171
3-[1-[[6-[(E)-but-2-enoxy]-1-benzofuran-2-yl]methylamino]ethenyl]pyridin-2-amine
CID 89316318
N-(furan-2-ylmethyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263602
7-ethoxy-2-oxo-N-prop-2-enylchromene-3-carboxamide
CID 5262767
7-ethoxy-N-(furan-2-ylmethyl)-2-oxochromene-3-carboxamide
CID 5262910
2,6-diamino-N-[(5-phenylmethoxy-2-pyridinyl)methyl]pyridine-3-carboxamide
CID 23130752
2-amino-6-(methoxymethyl)-N-[[4-(4-propoxyphenoxy)phenyl]methyl]pyridine-3-carboxamide
CID 66843370
2,6-diamino-N-[(2-fluoro-3-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 58104467
2-oxo-7-propan-2-yloxy-N-(pyridin-3-ylmethyl)chromene-3-carboxamide
CID 171388806

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-N-[[6-[2-[(3E)-penta-1,3-dien-3-yl]oxyethoxy]-1-benzofuran-2-yl]methyl]pyridine-3-carboxamide;ethene?
The IUPAC name of 2,6-diamino-N-[[6-[2-[(3E)-penta-1,3-dien-3-yl]oxyethoxy]-1-benzofuran-2-yl]methyl]pyridine-3-carboxamide;ethene (CID 143305154) is 2,6-diamino-N-[[6-[2-[(3E)-penta-1,3-dien-3-yl]oxyethoxy]-1-benzofuran-2-yl]methyl]pyridine-3-carboxamide;ethene.
What is the SMILES notation for 2,6-diamino-N-[[6-[2-[(3E)-penta-1,3-dien-3-yl]oxyethoxy]-1-benzofuran-2-yl]methyl]pyridine-3-carboxamide;ethene?
The canonical SMILES for 2,6-diamino-N-[[6-[2-[(3E)-penta-1,3-dien-3-yl]oxyethoxy]-1-benzofuran-2-yl]methyl]pyridine-3-carboxamide;ethene is C=C.C=C/C(=C\C)OCCOc1ccc2cc(CNC(=O)c3ccc(N)nc3N)oc2c1.
What is the InChIKey of 2,6-diamino-N-[[6-[2-[(3E)-penta-1,3-dien-3-yl]oxyethoxy]-1-benzofuran-2-yl]methyl]pyridine-3-carboxamide;ethene?
The InChIKey is HIJUWZYLCQUUFH-HDNKIUSMSA-N. The full InChI is InChI=1S/C22H24N4O4.C2H4/c1-3-15(4-2)28-9-10-29-16-6-5-14-11-17(30-19(14)12-16)13-25-22(27)18-7-8-20(23)26-21(18)24;1-2/h3-8,11-12H,1,9-10,13H2,2H3,(H,25,27)(H4,23,24,26);1-2H2/b15-4+;.
What are the key properties of 2,6-diamino-N-[[6-[2-[(3E)-penta-1,3-dien-3-yl]oxyethoxy]-1-benzofuran-2-yl]methyl]pyridine-3-carboxamide;ethene?
2,6-diamino-N-[[6-[2-[(3E)-penta-1,3-dien-3-yl]oxyethoxy]-1-benzofuran-2-yl]methyl]pyridine-3-carboxamide;ethene has a molecular weight of 436.51 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-N-[[6-[2-[(3E)-penta-1,3-dien-3-yl]oxyethoxy]-1-benzofuran-2-yl]methyl]pyridine-3-carboxamide;ethene is sourced from PubChem (CID 143305154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).