1-[2-(furan-2-yl)ethyl]-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-3-prop-2-enylguanidine

C20H28N4O2 — CID 110052458

IUPAC1-[2-(furan-2-yl)ethyl]-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1ccc(OC(C)(C)C)nc1)NCCc1ccco1
InChIInChI=1S/C20H28N4O2/c1-5-11-21-19(22-12-10-17-7-6-13-25-17)24-15-16-8-9-18(23-14-16)26-20(2,3)4/h5-9,13-14H,1,10-12,15H2,2-4H3,(H2,21,22,24)
InChIKeyIIUQAYMZRVWKQK-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.32
Rot. Bonds8

About 1-[2-(furan-2-yl)ethyl]-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-3-prop-2-enylguanidine

1-[2-(furan-2-yl)ethyl]-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-3-prop-2-enylguanidine (PubChem CID 110052458) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-3-prop-2-enylguanidine
PubChem CID110052458
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\Cc1ccc(OC(C)(C)C)nc1)NCCc1ccco1
InChIInChI=1S/C20H28N4O2/c1-5-11-21-19(22-12-10-17-7-6-13-25-17)24-15-16-8-9-18(23-14-16)26-20(2,3)4/h5-9,13-14H,1,10-12,15H2,2-4H3,(H2,21,22,24)
InChIKeyIIUQAYMZRVWKQK-UHFFFAOYSA-N
XLogP3.32
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(furan-2-yl)ethyl]-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110052457
2-[[N-[2-(furan-2-yl)ethyl]-N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110052461
1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111353453
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111548560
1-[2-(furan-2-yl)ethyl]-2-[(3-methyl-4-methylsulfonylphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110059561
1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268517
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111353512
1-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)-3-prop-2-enylguanidine
CID 111710797
1-[2-(furan-2-yl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111707272
1-[2-(furan-2-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine
CID 111356514
2-[(5-ethylthiophen-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111354073
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-prop-2-enylguanidine;hydroiodide
CID 110982244

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-3-prop-2-enylguanidine (CID 110052458) is 1-[2-(furan-2-yl)ethyl]-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-3-prop-2-enylguanidine is C=CCN/C(=N\Cc1ccc(OC(C)(C)C)nc1)NCCc1ccco1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-3-prop-2-enylguanidine?
The InChIKey is IIUQAYMZRVWKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-5-11-21-19(22-12-10-17-7-6-13-25-17)24-15-16-8-9-18(23-14-16)26-20(2,3)4/h5-9,13-14H,1,10-12,15H2,2-4H3,(H2,21,22,24).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-3-prop-2-enylguanidine?
1-[2-(furan-2-yl)ethyl]-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-3-prop-2-enylguanidine has a molecular weight of 356.47 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 110052458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).