1-[3-(2-methoxyethoxy)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-methylguanidine;hydroiodide

C22H38IN3O3 — CID 111405924

IUPAC1-[3-(2-methoxyethoxy)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCC1(c2ccc(OC)cc2)CCCCC1.I
InChIInChI=1S/C22H37N3O3.HI/c1-23-21(24-14-7-15-28-17-16-26-2)25-18-22(12-5-4-6-13-22)19-8-10-20(27-3)11-9-19;/h8-11H,4-7,12-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyXGSIYVMNALGCFA-UHFFFAOYSA-N
MW519.47 g/mol
LogP3.73
Rot. Bonds11

About 1-[3-(2-methoxyethoxy)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-methylguanidine;hydroiodide

1-[3-(2-methoxyethoxy)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111405924) has the molecular formula C22H38IN3O3 and a molecular weight of 519.47 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(2-methoxyethoxy)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111405924
Molecular FormulaC22H38IN3O3
Molecular Weight519.47 g/mol
Exact Mass519.20
IUPAC Name1-[3-(2-methoxyethoxy)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCC1(c2ccc(OC)cc2)CCCCC1.I
InChIInChI=1S/C22H37N3O3.HI/c1-23-21(24-14-7-15-28-17-16-26-2)25-18-22(12-5-4-6-13-22)19-8-10-20(27-3)11-9-19;/h8-11H,4-7,12-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyXGSIYVMNALGCFA-UHFFFAOYSA-N
XLogP3.73
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
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'}

Analyze 1-[3-(2-methoxyethoxy)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852754
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405500
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111406142
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111581016
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111406258
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976132
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111580972
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644538
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975744
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976188
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111640274
1-hexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111161161

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-methylguanidine;hydroiodide (CID 111405924) is 1-[3-(2-methoxyethoxy)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(2-methoxyethoxy)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(2-methoxyethoxy)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCCOC)NCC1(c2ccc(OC)cc2)CCCCC1.I.
What is the InChIKey of 1-[3-(2-methoxyethoxy)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is XGSIYVMNALGCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3.HI/c1-23-21(24-14-7-15-28-17-16-26-2)25-18-22(12-5-4-6-13-22)19-8-10-20(27-3)11-9-19;/h8-11H,4-7,12-18H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[3-(2-methoxyethoxy)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-methylguanidine;hydroiodide?
1-[3-(2-methoxyethoxy)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 3.73, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyethoxy)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111405924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).