2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide

C20H30IN3O2 — CID 110052755

IUPAC2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide
SMILESI.OCCCCCCN/C(=N\Cc1ccccc1)NCCc1ccco1
InChIInChI=1S/C20H29N3O2.HI/c24-15-7-2-1-6-13-21-20(22-14-12-19-11-8-16-25-19)23-17-18-9-4-3-5-10-18;/h3-5,8-11,16,24H,1-2,6-7,12-15,17H2,(H2,21,22,23);1H
InChIKeyGLFLRMLJMLWUSQ-UHFFFAOYSA-N
MW471.38 g/mol
LogP3.73
Rot. Bonds11

About 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide

2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide (PubChem CID 110052755) has the molecular formula C20H30IN3O2 and a molecular weight of 471.38 g/mol. Its IUPAC name is 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide
PubChem CID110052755
Molecular FormulaC20H30IN3O2
Molecular Weight471.38 g/mol
Exact Mass471.14
IUPAC Name2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide
SMILESI.OCCCCCCN/C(=N\Cc1ccccc1)NCCc1ccco1
InChIInChI=1S/C20H29N3O2.HI/c24-15-7-2-1-6-13-21-20(22-14-12-19-11-8-16-25-19)23-17-18-9-4-3-5-10-18;/h3-5,8-11,16,24H,1-2,6-7,12-15,17H2,(H2,21,22,23);1H
InChIKeyGLFLRMLJMLWUSQ-UHFFFAOYSA-N
XLogP3.73
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(2-phenylethyl)guanidine
CID 110052394
2-benzyl-1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110059651
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[2-(1H-indol-2-yl)ethyl]guanidine
CID 110051614
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187993
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)guanidine;hydroiodide
CID 110052841
2-benzyl-1-cyclohexyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 110954212
1-[2-(furan-2-yl)ethyl]-3-(4-methoxybutyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111842082
1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)-2-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110050991
2-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111753879
1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylethyl)guanidine
CID 111541568
1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 110052397
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111711473

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide (CID 110052755) is 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide is I.OCCCCCCN/C(=N\Cc1ccccc1)NCCc1ccco1.
What is the InChIKey of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide?
The InChIKey is GLFLRMLJMLWUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.HI/c24-15-7-2-1-6-13-21-20(22-14-12-19-11-8-16-25-19)23-17-18-9-4-3-5-10-18;/h3-5,8-11,16,24H,1-2,6-7,12-15,17H2,(H2,21,22,23);1H.
What are the key properties of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide?
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide has a molecular weight of 471.38 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide is sourced from PubChem (CID 110052755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).