1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C24H37IN4O2 — CID 111651963

IUPAC1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CCCOC)NCc1ccc(COCc2ccccc2)cc1.I
InChIInChI=1S/C24H36N4O2.HI/c1-25-24(26-14-16-28(2)15-7-17-29-3)27-18-21-10-12-23(13-11-21)20-30-19-22-8-5-4-6-9-22;/h4-6,8-13H,7,14-20H2,1-3H3,(H2,25,26,27);1H
InChIKeySUEMSIUXSYATAA-UHFFFAOYSA-N
MW540.49 g/mol
LogP3.65
Rot. Bonds13

About 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111651963) has the molecular formula C24H37IN4O2 and a molecular weight of 540.49 g/mol. Its IUPAC name is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111651963
Molecular FormulaC24H37IN4O2
Molecular Weight540.49 g/mol
Exact Mass540.20
IUPAC Name1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CCCOC)NCc1ccc(COCc2ccccc2)cc1.I
InChIInChI=1S/C24H36N4O2.HI/c1-25-24(26-14-16-28(2)15-7-17-29-3)27-18-21-10-12-23(13-11-21)20-30-19-22-8-5-4-6-9-22;/h4-6,8-13H,7,14-20H2,1-3H3,(H2,25,26,27);1H
InChIKeySUEMSIUXSYATAA-UHFFFAOYSA-N
XLogP3.65
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.49
LogP ≤ 53.65
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-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;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-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111652377
1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650895
1-[[3-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650966
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111653157
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111650344
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111653413
1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111651872
1-(3-methoxypropyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110973519
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243482
ethyl 4-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111650977
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111653371
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111653480

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111651963) is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCN(C)CCCOC)NCc1ccc(COCc2ccccc2)cc1.I.
What is the InChIKey of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is SUEMSIUXSYATAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O2.HI/c1-25-24(26-14-16-28(2)15-7-17-29-3)27-18-21-10-12-23(13-11-21)20-30-19-22-8-5-4-6-9-22;/h4-6,8-13H,7,14-20H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 540.49 g/mol, XLogP of 3.65, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111651963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).