1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-hexyl-2-methylguanidine;hydroiodide

C22H39IN4O3 — CID 111162126

IUPAC1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-hexyl-2-methylguanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1.I
InChIInChI=1S/C22H38N4O3.HI/c1-5-6-7-8-11-24-22(23-2)25-17-19(26-12-14-29-15-13-26)18-9-10-20(27-3)21(16-18)28-4;/h9-10,16,19H,5-8,11-15,17H2,1-4H3,(H2,23,24,25);1H
InChIKeyCSVHZCWMYVUBJI-UHFFFAOYSA-N
MW534.48 g/mol
LogP3.44
Rot. Bonds11

About 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-hexyl-2-methylguanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-hexyl-2-methylguanidine;hydroiodide (PubChem CID 111162126) has the molecular formula C22H39IN4O3 and a molecular weight of 534.48 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-hexyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-hexyl-2-methylguanidine;hydroiodide
PubChem CID111162126
Molecular FormulaC22H39IN4O3
Molecular Weight534.48 g/mol
Exact Mass534.21
IUPAC Name1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-hexyl-2-methylguanidine;hydroiodide
SMILESCCCCCCN/C(=N\C)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1.I
InChIInChI=1S/C22H38N4O3.HI/c1-5-6-7-8-11-24-22(23-2)25-17-19(26-12-14-29-15-13-26)18-9-10-20(27-3)21(16-18)28-4;/h9-10,16,19H,5-8,11-15,17H2,1-4H3,(H2,23,24,25);1H
InChIKeyCSVHZCWMYVUBJI-UHFFFAOYSA-N
XLogP3.44
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-hexyl-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-hexyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111160823
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111312805
3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111312829
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111313025
1-[2-(tert-butylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111765359
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111313005
N-butan-2-yl-3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111313145
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111312923
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230281
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128576
3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111312882
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111313016

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-hexyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-hexyl-2-methylguanidine;hydroiodide (CID 111162126) is 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-hexyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-hexyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-hexyl-2-methylguanidine;hydroiodide is CCCCCCN/C(=N\C)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-hexyl-2-methylguanidine;hydroiodide?
The InChIKey is CSVHZCWMYVUBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3.HI/c1-5-6-7-8-11-24-22(23-2)25-17-19(26-12-14-29-15-13-26)18-9-10-20(27-3)21(16-18)28-4;/h9-10,16,19H,5-8,11-15,17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-hexyl-2-methylguanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-hexyl-2-methylguanidine;hydroiodide has a molecular weight of 534.48 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-hexyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111162126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).