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

C19H32IN3O3 — CID 111189227

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCOC)cc1)NC1CCC(O)CC1.I
InChIInChI=1S/C19H31N3O3.HI/c1-3-20-19(22-16-6-8-17(23)9-7-16)21-14-15-4-10-18(11-5-15)25-13-12-24-2;/h4-5,10-11,16-17,23H,3,6-9,12-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyWMALXYFYWFDDCP-UHFFFAOYSA-N
MW477.39 g/mol
LogP2.69
Rot. Bonds8

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

1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111189227) has the molecular formula C19H32IN3O3 and a molecular weight of 477.39 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111189227
Molecular FormulaC19H32IN3O3
Molecular Weight477.39 g/mol
Exact Mass477.15
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCOC)cc1)NC1CCC(O)CC1.I
InChIInChI=1S/C19H31N3O3.HI/c1-3-20-19(22-16-6-8-17(23)9-7-16)21-14-15-4-10-18(11-5-15)25-13-12-24-2;/h4-5,10-11,16-17,23H,3,6-9,12-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyWMALXYFYWFDDCP-UHFFFAOYSA-N
XLogP2.69
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 52.69
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

1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316353
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111870718
1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110988618
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111870719
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190887
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111190744
1-cyclopropyl-2-[(4-ethoxyphenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 71879177
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111189457
2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190812
4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111189760
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
1-cyclopropyl-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110989461

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111189227) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCCOC)cc1)NC1CCC(O)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WMALXYFYWFDDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3.HI/c1-3-20-19(22-16-6-8-17(23)9-7-16)21-14-15-4-10-18(11-5-15)25-13-12-24-2;/h4-5,10-11,16-17,23H,3,6-9,12-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111189227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).