1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide

C18H30IN3O2 — CID 111189167

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1COC)NC1CCC(O)CC1.I
InChIInChI=1S/C18H29N3O2.HI/c1-3-19-18(21-16-8-10-17(22)11-9-16)20-12-14-6-4-5-7-15(14)13-23-2;/h4-7,16-17,22H,3,8-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyWJXWHQLRGKDBFK-UHFFFAOYSA-N
MW447.36 g/mol
LogP2.81
Rot. Bonds6

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

1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111189167) has the molecular formula C18H30IN3O2 and a molecular weight of 447.36 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111189167
Molecular FormulaC18H30IN3O2
Molecular Weight447.36 g/mol
Exact Mass447.14
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1COC)NC1CCC(O)CC1.I
InChIInChI=1S/C18H29N3O2.HI/c1-3-19-18(21-16-8-10-17(22)11-9-16)20-12-14-6-4-5-7-15(14)13-23-2;/h4-7,16-17,22H,3,8-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyWJXWHQLRGKDBFK-UHFFFAOYSA-N
XLogP2.81
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 52.81
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-(4-hydroxycyclohexyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111189862
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111190364
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111979504
2-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190837
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111189144
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111189451
tert-butyl 3-[[N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466681
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111190014
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 111189452
1-ethyl-3-(4-hydroxycyclohexyl)-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111189463
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111189227

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111189167) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1COC)NC1CCC(O)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WJXWHQLRGKDBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.HI/c1-3-19-18(21-16-8-10-17(22)11-9-16)20-12-14-6-4-5-7-15(14)13-23-2;/h4-7,16-17,22H,3,8-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 447.36 g/mol, XLogP of 2.81, 6 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-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111189167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).