1-[(2-ethoxy-4-pyridinyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide

C20H29IN4O3 — CID 109462449

IUPAC1-[(2-ethoxy-4-pyridinyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
SMILESCCOc1cc(CN/C(=N\C)Nc2cccc(OCCCOC)c2)ccn1.I
InChIInChI=1S/C20H28N4O3.HI/c1-4-26-19-13-16(9-10-22-19)15-23-20(21-2)24-17-7-5-8-18(14-17)27-12-6-11-25-3;/h5,7-10,13-14H,4,6,11-12,15H2,1-3H3,(H2,21,23,24);1H
InChIKeyKBMOHHMANDOWEL-UHFFFAOYSA-N
MW500.38 g/mol
LogP3.70
Rot. Bonds10

About 1-[(2-ethoxy-4-pyridinyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide

1-[(2-ethoxy-4-pyridinyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide (PubChem CID 109462449) has the molecular formula C20H29IN4O3 and a molecular weight of 500.38 g/mol. Its IUPAC name is 1-[(2-ethoxy-4-pyridinyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-ethoxy-4-pyridinyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
PubChem CID109462449
Molecular FormulaC20H29IN4O3
Molecular Weight500.38 g/mol
Exact Mass500.13
IUPAC Name1-[(2-ethoxy-4-pyridinyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
SMILESCCOc1cc(CN/C(=N\C)Nc2cccc(OCCCOC)c2)ccn1.I
InChIInChI=1S/C20H28N4O3.HI/c1-4-26-19-13-16(9-10-22-19)15-23-20(21-2)24-17-7-5-8-18(14-17)27-12-6-11-25-3;/h5,7-10,13-14H,4,6,11-12,15H2,1-3H3,(H2,21,23,24);1H
InChIKeyKBMOHHMANDOWEL-UHFFFAOYSA-N
XLogP3.70
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.38
LogP ≤ 53.70
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-ethoxy-4-pyridinyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-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-[3-(3-methoxypropoxy)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
CID 109459978
1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109462343
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461213
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109460765
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109460445
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461199
1-[(3-chlorophenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460424
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 109461088
2-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 109462173
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109460103
1-[(3-methoxy-5-methylphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461373
1-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460858

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxy-4-pyridinyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-ethoxy-4-pyridinyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide (CID 109462449) is 1-[(2-ethoxy-4-pyridinyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-ethoxy-4-pyridinyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-ethoxy-4-pyridinyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide is CCOc1cc(CN/C(=N\C)Nc2cccc(OCCCOC)c2)ccn1.I.
What is the InChIKey of 1-[(2-ethoxy-4-pyridinyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?
The InChIKey is KBMOHHMANDOWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.HI/c1-4-26-19-13-16(9-10-22-19)15-23-20(21-2)24-17-7-5-8-18(14-17)27-12-6-11-25-3;/h5,7-10,13-14H,4,6,11-12,15H2,1-3H3,(H2,21,23,24);1H.
What are the key properties of 1-[(2-ethoxy-4-pyridinyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?
1-[(2-ethoxy-4-pyridinyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide has a molecular weight of 500.38 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxy-4-pyridinyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109462449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).