1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide

C17H31IN4O — CID 111354281

IUPAC1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccco1)NCC(C)CN1CCCCC1.I
InChIInChI=1S/C17H30N4O.HI/c1-15(14-21-10-4-3-5-11-21)13-20-17(18-2)19-9-8-16-7-6-12-22-16;/h6-7,12,15H,3-5,8-11,13-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyKGDSHPSCSJBMGY-UHFFFAOYSA-N
MW434.37 g/mol
LogP2.73
Rot. Bonds7

About 1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111354281) has the molecular formula C17H31IN4O and a molecular weight of 434.37 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111354281
Molecular FormulaC17H31IN4O
Molecular Weight434.37 g/mol
Exact Mass434.15
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccco1)NCC(C)CN1CCCCC1.I
InChIInChI=1S/C17H30N4O.HI/c1-15(14-21-10-4-3-5-11-21)13-20-17(18-2)19-9-8-16-7-6-12-22-16;/h6-7,12,15H,3-5,8-11,13-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyKGDSHPSCSJBMGY-UHFFFAOYSA-N
XLogP2.73
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 52.73
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-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-phenylethyl)guanidine
CID 111134003
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111353569
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012532
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111399365
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111516755
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111209379
1-(2,2-dicyclopropylethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111501187
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111355969
1-benzyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 110954630
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111325290
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111214323
1-(furan-2-ylmethyl)-2-methyl-3-[(3S)-3-piperidin-1-ylbutyl]guanidine
CID 99820341

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide (CID 111354281) is 1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCc1ccco1)NCC(C)CN1CCCCC1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is KGDSHPSCSJBMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O.HI/c1-15(14-21-10-4-3-5-11-21)13-20-17(18-2)19-9-8-16-7-6-12-22-16;/h6-7,12,15H,3-5,8-11,13-14H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 434.37 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111354281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).