1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide

C16H26IN3O — CID 110934362

IUPAC1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCC1CC2CCC1C2)NCc1ccco1.I
InChIInChI=1S/C16H25N3O.HI/c1-17-16(19-11-15-3-2-8-20-15)18-7-6-14-10-12-4-5-13(14)9-12;/h2-3,8,12-14H,4-7,9-11H2,1H3,(H2,17,18,19);1H
InChIKeyAYBIWRUCDLSCEN-UHFFFAOYSA-N
MW403.31 g/mol
LogP3.39
Rot. Bonds5

About 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide

1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 110934362) has the molecular formula C16H26IN3O and a molecular weight of 403.31 g/mol. Its IUPAC name is 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
PubChem CID110934362
Molecular FormulaC16H26IN3O
Molecular Weight403.31 g/mol
Exact Mass403.11
IUPAC Name1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCC1CC2CCC1C2)NCc1ccco1.I
InChIInChI=1S/C16H25N3O.HI/c1-17-16(19-11-15-3-2-8-20-15)18-7-6-14-10-12-4-5-13(14)9-12;/h2-3,8,12-14H,4-7,9-11H2,1H3,(H2,17,18,19);1H
InChIKeyAYBIWRUCDLSCEN-UHFFFAOYSA-N
XLogP3.39
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-bicyclo[2.2.1]heptanyl)-N-(furan-2-ylmethyl)acetamide
CID 51160476
1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109428982
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 56801277
1-cyclopentyl-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110991138
1-(furan-2-ylmethyl)-2-methyl-3-(2-pyrrol-1-ylethyl)guanidine;hydroiodide
CID 111975016
1-(furan-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine;hydroiodide
CID 110934708
1-(furan-2-ylmethyl)-3-[2-(2-hydroxyethoxy)ethyl]-2-methylguanidine
CID 110934675
1-(furan-2-ylmethyl)-3-[(2-methoxycyclopentyl)methyl]-2-methylguanidine
CID 86782106
1-(furan-2-ylmethyl)-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 111122374
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111558594
3-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 110934465
1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 110934822

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide (CID 110934362) is 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide is C/N=C(/NCCC1CC2CCC1C2)NCc1ccco1.I.
What is the InChIKey of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide?
The InChIKey is AYBIWRUCDLSCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.HI/c1-17-16(19-11-15-3-2-8-20-15)18-7-6-14-10-12-4-5-13(14)9-12;/h2-3,8,12-14H,4-7,9-11H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide?
1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 403.31 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110934362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).