1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide

C16H29IN4O — CID 111355449

IUPAC1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC(CN/C(=N/C)NCCc2ccco2)C1.I
InChIInChI=1S/C16H28N4O.HI/c1-3-20-10-4-6-14(13-20)12-19-16(17-2)18-9-8-15-7-5-11-21-15;/h5,7,11,14H,3-4,6,8-10,12-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyOCKMMXGFUKHZPB-UHFFFAOYSA-N
MW420.34 g/mol
LogP2.34
Rot. Bonds6

About 1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide

1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111355449) has the molecular formula C16H29IN4O and a molecular weight of 420.34 g/mol. Its IUPAC name is 1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111355449
Molecular FormulaC16H29IN4O
Molecular Weight420.34 g/mol
Exact Mass420.14
IUPAC Name1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC(CN/C(=N/C)NCCc2ccco2)C1.I
InChIInChI=1S/C16H28N4O.HI/c1-3-20-10-4-6-14(13-20)12-19-16(17-2)18-9-8-15-7-5-11-21-15;/h5,7,11,14H,3-4,6,8-10,12-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyOCKMMXGFUKHZPB-UHFFFAOYSA-N
XLogP2.34
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 52.34
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

1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937505
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine
CID 110937506
1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111395952
1-[2-(3,5-dimethylphenyl)ethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 111648858
1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531705
1-[(2-ethylphenyl)methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 111635294
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111353771
1-(furan-2-ylmethyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110934528
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111353569
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111562581
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938355
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111862426

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111355449) is 1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide is CCN1CCCC(CN/C(=N/C)NCCc2ccco2)C1.I.
What is the InChIKey of 1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is OCKMMXGFUKHZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O.HI/c1-3-20-10-4-6-14(13-20)12-19-16(17-2)18-9-8-15-7-5-11-21-15;/h5,7,11,14H,3-4,6,8-10,12-13H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 420.34 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111355449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).