1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide

C20H34IN3O4 — CID 111189157

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1OC)NC1CCC(O)CC1.I
InChIInChI=1S/C20H33N3O4.HI/c1-5-21-20(23-15-7-9-16(24)10-8-15)22-13-12-14-6-11-17(25-2)19(27-4)18(14)26-3;/h6,11,15-16,24H,5,7-10,12-13H2,1-4H3,(H2,21,22,23);1H
InChIKeyAWBSHJBNLSKZFY-UHFFFAOYSA-N
MW507.41 g/mol
LogP2.73
Rot. Bonds8

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide

1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111189157) has the molecular formula C20H34IN3O4 and a molecular weight of 507.41 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111189157
Molecular FormulaC20H34IN3O4
Molecular Weight507.41 g/mol
Exact Mass507.16
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1OC)NC1CCC(O)CC1.I
InChIInChI=1S/C20H33N3O4.HI/c1-5-21-20(23-15-7-9-16(24)10-8-15)22-13-12-14-6-11-17(25-2)19(27-4)18(14)26-3;/h6,11,15-16,24H,5,7-10,12-13H2,1-4H3,(H2,21,22,23);1H
InChIKeyAWBSHJBNLSKZFY-UHFFFAOYSA-N
XLogP2.73
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.41
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-cyclohexyl-3-ethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110957050
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111016956
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111316253
1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110935047
1-ethyl-3-(2-methylcyclopropyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111962387
1-cyclopentyl-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110989872
1-ethyl-3-(1-phenylpyrrolidin-3-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111908881
1-cyclopropyl-3-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110989120
2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189583
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111189862
1-cyclopropyl-3-ethyl-2-(2-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 110988159
methyl 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide
CID 111190193

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 111189157) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1ccc(OC)c(OC)c1OC)NC1CCC(O)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is AWBSHJBNLSKZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4.HI/c1-5-21-20(23-15-7-9-16(24)10-8-15)22-13-12-14-6-11-17(25-2)19(27-4)18(14)26-3;/h6,11,15-16,24H,5,7-10,12-13H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 507.41 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111189157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).