2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide

C16H31IN4O — CID 111001950

IUPAC2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccco1)N(C)C)NC(C)C(C)C.I
InChIInChI=1S/C16H30N4O.HI/c1-7-17-16(19-13(4)12(2)3)18-11-14(20(5)6)15-9-8-10-21-15;/h8-10,12-14H,7,11H2,1-6H3,(H2,17,18,19);1H
InChIKeyRUNYZPKSYBLXLL-UHFFFAOYSA-N
MW422.36 g/mol
LogP3.10
Rot. Bonds7

About 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide

2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111001950) has the molecular formula C16H31IN4O and a molecular weight of 422.36 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
PubChem CID111001950
Molecular FormulaC16H31IN4O
Molecular Weight422.36 g/mol
Exact Mass422.15
IUPAC Name2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccco1)N(C)C)NC(C)C(C)C.I
InChIInChI=1S/C16H30N4O.HI/c1-7-17-16(19-13(4)12(2)3)18-11-14(20(5)6)15-9-8-10-21-15;/h8-10,12-14H,7,11H2,1-6H3,(H2,17,18,19);1H
InChIKeyRUNYZPKSYBLXLL-UHFFFAOYSA-N
XLogP3.10
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 53.10
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine
CID 111001951
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001980
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111134143
3-[[N'-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111941927
1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 110986697
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136679
1-tert-butyl-2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine
CID 110964281
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498989
1-butyl-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]guanidine
CID 111027514
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863841
1-[2-(2-butoxyethoxy)ethyl]-2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111693769
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498990

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide (CID 111001950) is 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide is CCN/C(=N\CC(c1ccco1)N(C)C)NC(C)C(C)C.I.
What is the InChIKey of 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is RUNYZPKSYBLXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O.HI/c1-7-17-16(19-13(4)12(2)3)18-11-14(20(5)6)15-9-8-10-21-15;/h8-10,12-14H,7,11H2,1-6H3,(H2,17,18,19);1H.
What are the key properties of 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 422.36 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111001950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).