2-benzyl-1-ethyl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

C22H31IN4O — CID 110953423

IUPAC2-benzyl-1-ethyl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCC1CCN(c2ccccc2OC)C1.I
InChIInChI=1S/C22H30N4O.HI/c1-3-23-22(24-15-18-9-5-4-6-10-18)25-16-19-13-14-26(17-19)20-11-7-8-12-21(20)27-2;/h4-12,19H,3,13-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyIFNPTGZIGMSOAZ-UHFFFAOYSA-N
MW494.42 g/mol
LogP3.89
Rot. Bonds7

About 2-benzyl-1-ethyl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

2-benzyl-1-ethyl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 110953423) has the molecular formula C22H31IN4O and a molecular weight of 494.42 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID110953423
Molecular FormulaC22H31IN4O
Molecular Weight494.42 g/mol
Exact Mass494.15
IUPAC Name2-benzyl-1-ethyl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCC1CCN(c2ccccc2OC)C1.I
InChIInChI=1S/C22H30N4O.HI/c1-3-23-22(24-15-18-9-5-4-6-10-18)25-16-19-13-14-26(17-19)20-11-7-8-12-21(20)27-2;/h4-12,19H,3,13-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyIFNPTGZIGMSOAZ-UHFFFAOYSA-N
XLogP3.89
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-benzyl-1-ethyl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]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

4-[[[ethylamino-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873441
1-ethyl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706734
1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377010
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111244229
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111007822
2-benzyl-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110952451
1-butyl-3-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111151684
1-[[[ethylamino-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571681
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111215988
1-[(4-fluorophenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111231018
1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111900694
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948607

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1-ethyl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 110953423) is 2-benzyl-1-ethyl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1-ethyl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1-ethyl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1)NCC1CCN(c2ccccc2OC)C1.I.
What is the InChIKey of 2-benzyl-1-ethyl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is IFNPTGZIGMSOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.HI/c1-3-23-22(24-15-18-9-5-4-6-10-18)25-16-19-13-14-26(17-19)20-11-7-8-12-21(20)27-2;/h4-12,19H,3,13-17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-benzyl-1-ethyl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
2-benzyl-1-ethyl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110953423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).