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

C16H31IN4O — CID 111354755

IUPAC2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)CN(C)C)NCCc1ccco1.I
InChIInChI=1S/C16H30N4O.HI/c1-6-17-15(18-10-9-14-8-7-11-21-14)19-12-16(2,3)13-20(4)5;/h7-8,11H,6,9-10,12-13H2,1-5H3,(H2,17,18,19);1H
InChIKeyZQSPCQKXBJJLFR-UHFFFAOYSA-N
MW422.36 g/mol
LogP2.58
Rot. Bonds8

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

2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111354755) has the molecular formula C16H31IN4O and a molecular weight of 422.36 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111354755
Molecular FormulaC16H31IN4O
Molecular Weight422.36 g/mol
Exact Mass422.15
IUPAC Name2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)CN(C)C)NCCc1ccco1.I
InChIInChI=1S/C16H30N4O.HI/c1-6-17-15(18-10-9-14-8-7-11-21-14)19-12-16(2,3)13-20(4)5;/h7-8,11H,6,9-10,12-13H2,1-5H3,(H2,17,18,19);1H
InChIKeyZQSPCQKXBJJLFR-UHFFFAOYSA-N
XLogP2.58
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 52.58
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-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354917
3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111354123
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320348
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111710967
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111661024
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111355524
1-butyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine;hydroiodide
CID 111149385
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-pentylguanidine
CID 111129563
2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111354354
2-(2-tert-butylsulfinylethyl)-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111831066
tert-butyl 3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111838866
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354201

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 111354755) is 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)CN(C)C)NCCc1ccco1.I.
What is the InChIKey of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is ZQSPCQKXBJJLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O.HI/c1-6-17-15(18-10-9-14-8-7-11-21-14)19-12-16(2,3)13-20(4)5;/h7-8,11H,6,9-10,12-13H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 422.36 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111354755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).