3-[2-(furan-2-yl)ethyl]-1-methyl-1-(2-methylprop-2-enyl)-2-(2-methylpropyl)guanidine

C16H27N3O — CID 110061400

IUPAC3-[2-(furan-2-yl)ethyl]-1-methyl-1-(2-methylprop-2-enyl)-2-(2-methylpropyl)guanidine
SMILESC=C(C)CN(C)/C(=N\CC(C)C)NCCc1ccco1
InChIInChI=1S/C16H27N3O/c1-13(2)11-18-16(19(5)12-14(3)4)17-9-8-15-7-6-10-20-15/h6-7,10,13H,3,8-9,11-12H2,1-2,4-5H3,(H,17,18)
InChIKeyLVMADWNXAQRBML-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.93
Rot. Bonds7

About 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(2-methylprop-2-enyl)-2-(2-methylpropyl)guanidine

3-[2-(furan-2-yl)ethyl]-1-methyl-1-(2-methylprop-2-enyl)-2-(2-methylpropyl)guanidine (PubChem CID 110061400) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(2-methylprop-2-enyl)-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name3-[2-(furan-2-yl)ethyl]-1-methyl-1-(2-methylprop-2-enyl)-2-(2-methylpropyl)guanidine
PubChem CID110061400
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name3-[2-(furan-2-yl)ethyl]-1-methyl-1-(2-methylprop-2-enyl)-2-(2-methylpropyl)guanidine
SMILESC=C(C)CN(C)/C(=N\CC(C)C)NCCc1ccco1
InChIInChI=1S/C16H27N3O/c1-13(2)11-18-16(19(5)12-14(3)4)17-9-8-15-7-6-10-20-15/h6-7,10,13H,3,8-9,11-12H2,1-2,4-5H3,(H,17,18)
InChIKeyLVMADWNXAQRBML-UHFFFAOYSA-N
XLogP2.93
TPSA40.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)guanidine
CID 110053342
3-[2-(furan-2-yl)ethyl]-1-(furan-2-ylmethyl)-1-methyl-2-(2-methylprop-2-enyl)guanidine
CID 111319702
3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109385768
3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-[2-(1,3-thiazol-2-yl)propyl]guanidine
CID 110061720
1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111777415
3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)-1-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 110060111
1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-prop-2-ynylguanidine;hydroiodide
CID 111777355
3-amino-1-(furan-2-ylmethyl)-1-methyl-2-(2-methylpropyl)guanidine
CID 116513302
1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110058769
N-[2-(furan-2-yl)ethyl]-2-methylprop-2-enamide
CID 178173949
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111540305
1-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)-3-(2-methylpropyl)guanidine
CID 111491474

Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(2-methylprop-2-enyl)-2-(2-methylpropyl)guanidine?
The IUPAC name of 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(2-methylprop-2-enyl)-2-(2-methylpropyl)guanidine (CID 110061400) is 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(2-methylprop-2-enyl)-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(2-methylprop-2-enyl)-2-(2-methylpropyl)guanidine?
The canonical SMILES for 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(2-methylprop-2-enyl)-2-(2-methylpropyl)guanidine is C=C(C)CN(C)/C(=N\CC(C)C)NCCc1ccco1.
What is the InChIKey of 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(2-methylprop-2-enyl)-2-(2-methylpropyl)guanidine?
The InChIKey is LVMADWNXAQRBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-13(2)11-18-16(19(5)12-14(3)4)17-9-8-15-7-6-10-20-15/h6-7,10,13H,3,8-9,11-12H2,1-2,4-5H3,(H,17,18).
What are the key properties of 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(2-methylprop-2-enyl)-2-(2-methylpropyl)guanidine?
3-[2-(furan-2-yl)ethyl]-1-methyl-1-(2-methylprop-2-enyl)-2-(2-methylpropyl)guanidine has a molecular weight of 277.41 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-yl)ethyl]-1-methyl-1-(2-methylprop-2-enyl)-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 110061400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).