1-(3-anilinopropyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C20H29IN4O — CID 111881782

IUPAC1-(3-anilinopropyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N/C)NCCCNc1ccccc1.I
InChIInChI=1S/C20H28N4O.HI/c1-3-25-19-13-8-7-10-17(19)16-24-20(21-2)23-15-9-14-22-18-11-5-4-6-12-18;/h4-8,10-13,22H,3,9,14-16H2,1-2H3,(H2,21,23,24);1H
InChIKeyWQKXXLORWWVKHK-UHFFFAOYSA-N
MW468.38 g/mol
LogP3.87
Rot. Bonds9

About 1-(3-anilinopropyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-(3-anilinopropyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111881782) has the molecular formula C20H29IN4O and a molecular weight of 468.38 g/mol. Its IUPAC name is 1-(3-anilinopropyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-anilinopropyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111881782
Molecular FormulaC20H29IN4O
Molecular Weight468.38 g/mol
Exact Mass468.14
IUPAC Name1-(3-anilinopropyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N/C)NCCCNc1ccccc1.I
InChIInChI=1S/C20H28N4O.HI/c1-3-25-19-13-8-7-10-17(19)16-24-20(21-2)23-15-9-14-22-18-11-5-4-6-12-18;/h4-8,10-13,22H,3,9,14-16H2,1-2H3,(H2,21,23,24);1H
InChIKeyWQKXXLORWWVKHK-UHFFFAOYSA-N
XLogP3.87
TPSA57.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-anilinopropyl)-3-[(2-ethoxyphenyl)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-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128254
tert-butyl N-[3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111881012
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111881030
1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265189
1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606454
1-(2-cyclopropylethyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111604708
3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111881700
1-(3-anilinopropyl)-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945989
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002889
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111881711
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856320
1-(3-anilinopropyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374094

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopropyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-anilinopropyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111881782) is 1-(3-anilinopropyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-anilinopropyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-anilinopropyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is CCOc1ccccc1CN/C(=N/C)NCCCNc1ccccc1.I.
What is the InChIKey of 1-(3-anilinopropyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is WQKXXLORWWVKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O.HI/c1-3-25-19-13-8-7-10-17(19)16-24-20(21-2)23-15-9-14-22-18-11-5-4-6-12-18;/h4-8,10-13,22H,3,9,14-16H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 1-(3-anilinopropyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-(3-anilinopropyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 468.38 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-anilinopropyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111881782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).