1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

C19H30IN3O2 — CID 111979504

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NC1CCC(O)CC1.I
InChIInChI=1S/C19H29N3O2.HI/c1-3-13-24-18-8-6-5-7-15(18)14-21-19(20-4-2)22-16-9-11-17(23)12-10-16;/h3,5-8,16-17,23H,1,4,9-14H2,2H3,(H2,20,21,22);1H
InChIKeyXZVJNOUMOWXXNB-UHFFFAOYSA-N
MW459.37 g/mol
LogP3.23
Rot. Bonds7

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111979504) has the molecular formula C19H30IN3O2 and a molecular weight of 459.37 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111979504
Molecular FormulaC19H30IN3O2
Molecular Weight459.37 g/mol
Exact Mass459.14
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NC1CCC(O)CC1.I
InChIInChI=1S/C19H29N3O2.HI/c1-3-13-24-18-8-6-5-7-15(18)14-21-19(20-4-2)22-16-9-11-17(23)12-10-16;/h3,5-8,16-17,23H,1,4,9-14H2,2H3,(H2,20,21,22);1H
InChIKeyXZVJNOUMOWXXNB-UHFFFAOYSA-N
XLogP3.23
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 53.23
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111189862
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111189167
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111190364
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111556131
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111556352
1-(4-ethoxybutyl)-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555680
2-[(2-cyclobutyloxyphenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 111791028
ethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327560
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983168
1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556956
1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317139
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (CID 111979504) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1C/N=C(\NCC)NC1CCC(O)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is XZVJNOUMOWXXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.HI/c1-3-13-24-18-8-6-5-7-15(18)14-21-19(20-4-2)22-16-9-11-17(23)12-10-16;/h3,5-8,16-17,23H,1,4,9-14H2,2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 459.37 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111979504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).