2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-propylguanidine;hydroiodide

C13H21ClIN3O — CID 111821692

IUPAC2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/CC(OC)c1cccc(Cl)c1.I
InChIInChI=1S/C13H20ClN3O.HI/c1-3-7-16-13(15)17-9-12(18-2)10-5-4-6-11(14)8-10;/h4-6,8,12H,3,7,9H2,1-2H3,(H3,15,16,17);1H
InChIKeyXHXQCOFDHGHDOM-UHFFFAOYSA-N
MW397.69 g/mol
LogP2.96
Rot. Bonds6

About 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-propylguanidine;hydroiodide

2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-propylguanidine;hydroiodide (PubChem CID 111821692) has the molecular formula C13H21ClIN3O and a molecular weight of 397.69 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-propylguanidine;hydroiodide
PubChem CID111821692
Molecular FormulaC13H21ClIN3O
Molecular Weight397.69 g/mol
Exact Mass397.04
IUPAC Name2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/CC(OC)c1cccc(Cl)c1.I
InChIInChI=1S/C13H20ClN3O.HI/c1-3-7-16-13(15)17-9-12(18-2)10-5-4-6-11(14)8-10;/h4-6,8,12H,3,7,9H2,1-2H3,(H3,15,16,17);1H
InChIKeyXHXQCOFDHGHDOM-UHFFFAOYSA-N
XLogP2.96
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.69
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(3-chlorophenyl)-2-methoxyethyl]-1-propylguanidine;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

2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-propylguanidine
CID 111500481
2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111499983
2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111691090
2-(3-hydroxy-2-phenylpropyl)-1-propylguanidine;hydroiodide
CID 111799989
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-propylguanidine
CID 62364368
2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111499950
N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119156434
methyl 1-[N'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111500609
2-amino-N-[2-(3-chlorophenyl)-2-methoxyethyl]acetamide;hydrochloride
CID 119337049
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 111043601
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111098630
2-(2-methoxy-2-phenylethyl)-1-phenylguanidine
CID 110918046

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-propylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-propylguanidine;hydroiodide (CID 111821692) is 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-propylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-propylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-propylguanidine;hydroiodide is CCCN/C(N)=N/CC(OC)c1cccc(Cl)c1.I.
What is the InChIKey of 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-propylguanidine;hydroiodide?
The InChIKey is XHXQCOFDHGHDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O.HI/c1-3-7-16-13(15)17-9-12(18-2)10-5-4-6-11(14)8-10;/h4-6,8,12H,3,7,9H2,1-2H3,(H3,15,16,17);1H.
What are the key properties of 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-propylguanidine;hydroiodide?
2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-propylguanidine;hydroiodide has a molecular weight of 397.69 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-propylguanidine;hydroiodide is sourced from PubChem (CID 111821692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).