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

C16H29N3O — CID 110053342

IUPAC1-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)guanidine
SMILESCCCCN(C)/C(=N\CC(C)C)NCCc1ccco1
InChIInChI=1S/C16H29N3O/c1-5-6-11-19(4)16(18-13-14(2)3)17-10-9-15-8-7-12-20-15/h7-8,12,14H,5-6,9-11,13H2,1-4H3,(H,17,18)
InChIKeyHBQHQXVBJIAXDC-UHFFFAOYSA-N
MW279.43 g/mol
LogP3.16
Rot. Bonds8

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

1-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)guanidine (PubChem CID 110053342) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)guanidine
PubChem CID110053342
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name1-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)guanidine
SMILESCCCCN(C)/C(=N\CC(C)C)NCCc1ccco1
InChIInChI=1S/C16H29N3O/c1-5-6-11-19(4)16(18-13-14(2)3)17-10-9-15-8-7-12-20-15/h7-8,12,14H,5-6,9-11,13H2,1-4H3,(H,17,18)
InChIKeyHBQHQXVBJIAXDC-UHFFFAOYSA-N
XLogP3.16
TPSA40.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 53.16
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'}

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Related Compounds

3-[2-(furan-2-yl)ethyl]-1-methyl-1-(2-methylprop-2-enyl)-2-(2-methylpropyl)guanidine
CID 110061400
1-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 111159409
1-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111159408
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
3-butan-2-yl-1-butyl-2-[2-(furan-2-yl)ethyl]-1-methylguanidine;hydroiodide
CID 110053337
1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111777415
1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-prop-2-ynylguanidine;hydroiodide
CID 111777355
1-butyl-3-cyclopentyl-2-[2-(furan-2-yl)ethyl]-1-methylguanidine
CID 110053348
3-amino-1-(furan-2-ylmethyl)-1-methyl-2-(2-methylpropyl)guanidine
CID 116513302
3-[2-(furan-2-yl)ethyl]-1-(furan-2-ylmethyl)-1-methyl-2-(2-methylprop-2-enyl)guanidine
CID 111319702
N-[2-(furan-2-yl)ethyl]-3-(1-hydroxyethyl)-N'-(2-methylpropyl)pyrrolidine-1-carboximidamide
CID 110061520

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)guanidine (CID 110053342) is 1-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)guanidine is CCCCN(C)/C(=N\CC(C)C)NCCc1ccco1.
What is the InChIKey of 1-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)guanidine?
The InChIKey is HBQHQXVBJIAXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-5-6-11-19(4)16(18-13-14(2)3)17-10-9-15-8-7-12-20-15/h7-8,12,14H,5-6,9-11,13H2,1-4H3,(H,17,18).
What are the key properties of 1-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)guanidine?
1-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)guanidine has a molecular weight of 279.43 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 110053342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).