2-[(4-chlorophenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide

C13H21ClIN3 — CID 111132322

IUPAC2-[(4-chlorophenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N/Cc1ccc(Cl)cc1)NCC.I
InChIInChI=1S/C13H20ClN3.HI/c1-3-9-16-13(15-4-2)17-10-11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10H2,1-2H3,(H2,15,16,17);1H
InChIKeyOTLNNJABBLHHHR-UHFFFAOYSA-N
MW381.69 g/mol
LogP3.42
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide

2-[(4-chlorophenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide (PubChem CID 111132322) has the molecular formula C13H21ClIN3 and a molecular weight of 381.69 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
PubChem CID111132322
Molecular FormulaC13H21ClIN3
Molecular Weight381.69 g/mol
Exact Mass381.05
IUPAC Name2-[(4-chlorophenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N/Cc1ccc(Cl)cc1)NCC.I
InChIInChI=1S/C13H20ClN3.HI/c1-3-9-16-13(15-4-2)17-10-11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10H2,1-2H3,(H2,15,16,17);1H
InChIKeyOTLNNJABBLHHHR-UHFFFAOYSA-N
XLogP3.42
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.69
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine
CID 111131622
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111131057
3-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111131429
2-[[N'-[(4-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111766187
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111196445
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111794038
3-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111131430
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111131067
1-[2-(benzenesulfonyl)ethyl]-2-[(4-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111131467
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226032
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111131475
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111131718

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide (CID 111132322) is 2-[(4-chlorophenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide is CCCN/C(=N/Cc1ccc(Cl)cc1)NCC.I.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide?
The InChIKey is OTLNNJABBLHHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3.HI/c1-3-9-16-13(15-4-2)17-10-11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide?
2-[(4-chlorophenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide has a molecular weight of 381.69 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111132322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).