1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide

C21H38IN3O2 — CID 111715828

IUPAC1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
SMILESCC(C)CC(CCO)C/N=C(\NCCc1ccco1)NC1CCCCC1.I
InChIInChI=1S/C21H37N3O2.HI/c1-17(2)15-18(11-13-25)16-23-21(24-19-7-4-3-5-8-19)22-12-10-20-9-6-14-26-20;/h6,9,14,17-19,25H,3-5,7-8,10-13,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyCSXUEUXHRLLSEQ-UHFFFAOYSA-N
MW491.46 g/mol
LogP4.35
Rot. Bonds10

About 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide

1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide (PubChem CID 111715828) has the molecular formula C21H38IN3O2 and a molecular weight of 491.46 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
PubChem CID111715828
Molecular FormulaC21H38IN3O2
Molecular Weight491.46 g/mol
Exact Mass491.20
IUPAC Name1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
SMILESCC(C)CC(CCO)C/N=C(\NCCc1ccco1)NC1CCCCC1.I
InChIInChI=1S/C21H37N3O2.HI/c1-17(2)15-18(11-13-25)16-23-21(24-19-7-4-3-5-8-19)22-12-10-20-9-6-14-26-20;/h6,9,14,17-19,25H,3-5,7-8,10-13,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyCSXUEUXHRLLSEQ-UHFFFAOYSA-N
XLogP4.35
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 54.35
H-Bond Donors ≤ 53
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-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715418
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938471
1-(1-cyclohexylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 110056458
1-cyclopentyl-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110991950
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine
CID 111021801
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)guanidine
CID 110051728
1-cyclohexyl-2-(cyclopropylmethyl)-3-[2-(furan-2-yl)ethyl]guanidine
CID 111353446
2-benzyl-1-cyclohexyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 110954212
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110958702
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine
CID 110052532
1-(1,1-dioxothiolan-3-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111766734
1-[2-(furan-2-yl)ethyl]-2-(2-methylpropyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine
CID 110054786

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide (CID 111715828) is 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide is CC(C)CC(CCO)C/N=C(\NCCc1ccco1)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The InChIKey is CSXUEUXHRLLSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O2.HI/c1-17(2)15-18(11-13-25)16-23-21(24-19-7-4-3-5-8-19)22-12-10-20-9-6-14-26-20;/h6,9,14,17-19,25H,3-5,7-8,10-13,15-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide has a molecular weight of 491.46 g/mol, XLogP of 4.35, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide is sourced from PubChem (CID 111715828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).