ethyl 5-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]furan-2-carboxylate

C16H20N4O3 — CID 111859531

IUPACethyl 5-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(C/N=C(\N)NCCc2ccccn2)o1
InChIInChI=1S/C16H20N4O3/c1-2-22-15(21)14-7-6-13(23-14)11-20-16(17)19-10-8-12-5-3-4-9-18-12/h3-7,9H,2,8,10-11H2,1H3,(H3,17,19,20)
InChIKeyFSPXXBYGJRGKOD-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.50
Rot. Bonds7

About ethyl 5-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]furan-2-carboxylate

ethyl 5-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]furan-2-carboxylate (PubChem CID 111859531) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 5-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]furan-2-carboxylate
PubChem CID111859531
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Nameethyl 5-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(C/N=C(\N)NCCc2ccccn2)o1
InChIInChI=1S/C16H20N4O3/c1-2-22-15(21)14-7-6-13(23-14)11-20-16(17)19-10-8-12-5-3-4-9-18-12/h3-7,9H,2,8,10-11H2,1H3,(H3,17,19,20)
InChIKeyFSPXXBYGJRGKOD-UHFFFAOYSA-N
XLogP1.50
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]furan-2-carboxylate
CID 111859603
2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111675144
2-[(2-methylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111031430
2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111585571
N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 75532951
2-[(2,5-dimethylfuran-3-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111580606
2-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-N-propylacetamide
CID 111032170
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111088393
2-[(4-propan-2-yloxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111045369
2-[(3-methyl-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111802397
2-[[4-(phenoxymethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111054276
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111032714

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]furan-2-carboxylate (CID 111859531) is ethyl 5-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]furan-2-carboxylate is CCOC(=O)c1ccc(C/N=C(\N)NCCc2ccccn2)o1.
What is the InChIKey of ethyl 5-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]furan-2-carboxylate?
The InChIKey is FSPXXBYGJRGKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-2-22-15(21)14-7-6-13(23-14)11-20-16(17)19-10-8-12-5-3-4-9-18-12/h3-7,9H,2,8,10-11H2,1H3,(H3,17,19,20).
What are the key properties of ethyl 5-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]furan-2-carboxylate?
ethyl 5-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]furan-2-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 111859531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).