2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide

C12H19ClIN3 — CID 110924859

IUPAC2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
SMILESCCNC(=NCc1ccccc1Cl)NCC.I
InChIInChI=1S/C12H18ClN3.HI/c1-3-14-12(15-4-2)16-9-10-7-5-6-8-11(10)13;/h5-8H,3-4,9H2,1-2H3,(H2,14,15,16);1H
InChIKeyXWQYEMCEFCLHDQ-UHFFFAOYSA-N
MW367.66 g/mol
LogP3.03
Rot. Bonds4

About 2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide

2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide (PubChem CID 110924859) has the molecular formula C12H19ClIN3 and a molecular weight of 367.66 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
PubChem CID110924859
Molecular FormulaC12H19ClIN3
Molecular Weight367.66 g/mol
Exact Mass367.03
IUPAC Name2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
SMILESCCNC(=NCc1ccccc1Cl)NCC.I
InChIInChI=1S/C12H18ClN3.HI/c1-3-14-12(15-4-2)16-9-10-7-5-6-8-11(10)13;/h5-8H,3-4,9H2,1-2H3,(H2,14,15,16);1H
InChIKeyXWQYEMCEFCLHDQ-UHFFFAOYSA-N
XLogP3.03
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.66
LogP ≤ 53.03
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

2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111175417
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111835464
2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111175574
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627503
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111174107
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111175116
methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate
CID 111174386
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111174473
2-[(2-chlorophenyl)methyl]-1-ethylguanidine
CID 62364154
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(5-methoxypentyl)guanidine
CID 111174534
3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-2,2-dimethylpropanamide
CID 111174028
N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111174830

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide (CID 110924859) is 2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide is CCNC(=NCc1ccccc1Cl)NCC.I.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide?
The InChIKey is XWQYEMCEFCLHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3.HI/c1-3-14-12(15-4-2)16-9-10-7-5-6-8-11(10)13;/h5-8H,3-4,9H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of 2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide?
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide has a molecular weight of 367.66 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide is sourced from PubChem (CID 110924859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).