1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide

C20H36IN3O3 — CID 111789947

IUPAC1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\CC1(C)CCCCC1O)NCCc1ccco1.I
InChIInChI=1S/C20H35N3O3.HI/c1-3-25-14-7-12-21-19(22-13-10-17-8-6-15-26-17)23-16-20(2)11-5-4-9-18(20)24;/h6,8,15,18,24H,3-5,7,9-14,16H2,1-2H3,(H2,21,22,23);1H
InChIKeyFOIAQENFFRNLMK-UHFFFAOYSA-N
MW493.43 g/mol
LogP3.34
Rot. Bonds10

About 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111789947) has the molecular formula C20H36IN3O3 and a molecular weight of 493.43 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111789947
Molecular FormulaC20H36IN3O3
Molecular Weight493.43 g/mol
Exact Mass493.18
IUPAC Name1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\CC1(C)CCCCC1O)NCCc1ccco1.I
InChIInChI=1S/C20H35N3O3.HI/c1-3-25-14-7-12-21-19(22-13-10-17-8-6-15-26-17)23-16-20(2)11-5-4-9-18(20)24;/h6,8,15,18,24H,3-5,7,9-14,16H2,1-2H3,(H2,21,22,23);1H
InChIKeyFOIAQENFFRNLMK-UHFFFAOYSA-N
XLogP3.34
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110052167
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine
CID 111789952
1-butyl-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354955
1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651785
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111008470
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(4-methoxybutyl)guanidine;hydroiodide
CID 111355367
2-[(4-bromophenyl)methyl]-1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111753879
1-(3-butoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-propylguanidine;hydroiodide
CID 111769874
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]guanidine
CID 110051410
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]thiourea
CID 113218414
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]guanidine;hydroiodide
CID 110060307
1-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111842084

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide (CID 111789947) is 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\CC1(C)CCCCC1O)NCCc1ccco1.I.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is FOIAQENFFRNLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3.HI/c1-3-25-14-7-12-21-19(22-13-10-17-8-6-15-26-17)23-16-20(2)11-5-4-9-18(20)24;/h6,8,15,18,24H,3-5,7,9-14,16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 493.43 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111789947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).