1-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)-3-prop-2-enylguanidine

C17H29N3O2 — CID 111710797

IUPAC1-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CC(OC)C(C)(C)C)NCCc1ccco1
InChIInChI=1S/C17H29N3O2/c1-6-10-18-16(19-11-9-14-8-7-12-22-14)20-13-15(21-5)17(2,3)4/h6-8,12,15H,1,9-11,13H2,2-5H3,(H2,18,19,20)
InChIKeySBVOEVLZVIQEEJ-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.60
Rot. Bonds8

About 1-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)-3-prop-2-enylguanidine

1-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)-3-prop-2-enylguanidine (PubChem CID 111710797) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)-3-prop-2-enylguanidine
PubChem CID111710797
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\CC(OC)C(C)(C)C)NCCc1ccco1
InChIInChI=1S/C17H29N3O2/c1-6-10-18-16(19-11-9-14-8-7-12-22-14)20-13-15(21-5)17(2,3)4/h6-8,12,15H,1,9-11,13H2,2-5H3,(H2,18,19,20)
InChIKeySBVOEVLZVIQEEJ-UHFFFAOYSA-N
XLogP2.60
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111710967
1-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110050437
1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-prop-2-enylguanidine;hydroiodide
CID 110982244
1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-prop-2-enylguanidine
CID 110057648
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111711473
1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111353453
1-[2-(furan-2-yl)ethyl]-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-prop-2-enylguanidine
CID 110051946
2-(3-fluoropropyl)-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136701224
1-[2-(furan-2-yl)ethyl]-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-3-prop-2-enylguanidine
CID 110052458
1-[2-(furan-2-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine
CID 111356514
1-[2-(furan-2-yl)ethyl]-2-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110052457
1-[2-(furan-2-yl)ethyl]-2-(6-methylsulfanylhexyl)-3-prop-2-enylguanidine
CID 136701213

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)-3-prop-2-enylguanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)-3-prop-2-enylguanidine (CID 111710797) is 1-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)-3-prop-2-enylguanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)-3-prop-2-enylguanidine is C=CCN/C(=N\CC(OC)C(C)(C)C)NCCc1ccco1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)-3-prop-2-enylguanidine?
The InChIKey is SBVOEVLZVIQEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-6-10-18-16(19-11-9-14-8-7-12-22-14)20-13-15(21-5)17(2,3)4/h6-8,12,15H,1,9-11,13H2,2-5H3,(H2,18,19,20).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)-3-prop-2-enylguanidine?
1-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)-3-prop-2-enylguanidine has a molecular weight of 307.44 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)-3-prop-2-enylguanidine is sourced from PubChem (CID 111710797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).