1-(2-butoxyethyl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide

C16H27ClIN3O — CID 111883206

IUPAC1-(2-butoxyethyl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCCCOCCN/C(=N\C)NCCc1ccccc1Cl.I
InChIInChI=1S/C16H26ClN3O.HI/c1-3-4-12-21-13-11-20-16(18-2)19-10-9-14-7-5-6-8-15(14)17;/h5-8H,3-4,9-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyHTLGQIFUBYFCSK-UHFFFAOYSA-N
MW439.77 g/mol
LogP3.48
Rot. Bonds9

About 1-(2-butoxyethyl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide

1-(2-butoxyethyl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111883206) has the molecular formula C16H27ClIN3O and a molecular weight of 439.77 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-butoxyethyl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111883206
Molecular FormulaC16H27ClIN3O
Molecular Weight439.77 g/mol
Exact Mass439.09
IUPAC Name1-(2-butoxyethyl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCCCOCCN/C(=N\C)NCCc1ccccc1Cl.I
InChIInChI=1S/C16H26ClN3O.HI/c1-3-4-12-21-13-11-20-16(18-2)19-10-9-14-7-5-6-8-15(14)17;/h5-8H,3-4,9-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyHTLGQIFUBYFCSK-UHFFFAOYSA-N
XLogP3.48
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.77
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-(2-butoxyethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361650
1-(2-butoxyethyl)-3-[2-(4-chlorophenyl)ethyl]-2-methylguanidine
CID 111196648
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111499345
1-(2-butoxyethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006643
1-(2-butoxyethyl)-2-chlorobenzene
CID 91693275
1-(2-butoxyethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229636
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111499327
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111499816
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111131858
1-[(2-chlorophenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111175114
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111175339

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-butoxyethyl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111883206) is 1-(2-butoxyethyl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-butoxyethyl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-butoxyethyl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide is CCCCOCCN/C(=N\C)NCCc1ccccc1Cl.I.
What is the InChIKey of 1-(2-butoxyethyl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is HTLGQIFUBYFCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O.HI/c1-3-4-12-21-13-11-20-16(18-2)19-10-9-14-7-5-6-8-15(14)17;/h5-8H,3-4,9-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-(2-butoxyethyl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-(2-butoxyethyl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 439.77 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111883206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).