3-ethyl-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C23H38IN3O2 — CID 109386370

IUPAC3-ethyl-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(OC)cc2)CCCCC1)N(C)CC1CCOC1.I
InChIInChI=1S/C23H37N3O2.HI/c1-4-24-22(26(2)16-19-12-15-28-17-19)25-18-23(13-6-5-7-14-23)20-8-10-21(27-3)11-9-20;/h8-11,19H,4-7,12-18H2,1-3H3,(H,24,25);1H
InChIKeyFMTYGKKCHPYGKU-UHFFFAOYSA-N
MW515.48 g/mol
LogP4.45
Rot. Bonds7

About 3-ethyl-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-ethyl-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109386370) has the molecular formula C23H38IN3O2 and a molecular weight of 515.48 g/mol. Its IUPAC name is 3-ethyl-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109386370
Molecular FormulaC23H38IN3O2
Molecular Weight515.48 g/mol
Exact Mass515.20
IUPAC Name3-ethyl-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(OC)cc2)CCCCC1)N(C)CC1CCOC1.I
InChIInChI=1S/C23H37N3O2.HI/c1-4-24-22(26(2)16-19-12-15-28-17-19)25-18-23(13-6-5-7-14-23)20-8-10-21(27-3)11-9-20;/h8-11,19H,4-7,12-18H2,1-3H3,(H,24,25);1H
InChIKeyFMTYGKKCHPYGKU-UHFFFAOYSA-N
XLogP4.45
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
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

3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384380
3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382518
3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382158
3-ethyl-2-[2-(4-methoxyphenoxy)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381772
3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386840
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 109386106
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383640
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(1-propoxycyclohexyl)methyl]guanidine
CID 109381780
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
CID 109383449
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 109382895
3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111271222
3-ethyl-2-[3-(3-methoxyphenyl)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386843

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109386370) is 3-ethyl-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CC1(c2ccc(OC)cc2)CCCCC1)N(C)CC1CCOC1.I.
What is the InChIKey of 3-ethyl-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is FMTYGKKCHPYGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O2.HI/c1-4-24-22(26(2)16-19-12-15-28-17-19)25-18-23(13-6-5-7-14-23)20-8-10-21(27-3)11-9-20;/h8-11,19H,4-7,12-18H2,1-3H3,(H,24,25);1H.
What are the key properties of 3-ethyl-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-ethyl-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 515.48 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109386370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).