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

C14H23ClIN3 — CID 111149807

IUPAC1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCc1cccc(Cl)c1.I
InChIInChI=1S/C14H22ClN3.HI/c1-3-4-9-17-14(16-2)18-10-8-12-6-5-7-13(15)11-12;/h5-7,11H,3-4,8-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyOMQOULUKZAOURC-UHFFFAOYSA-N
MW395.72 g/mol
LogP3.47
Rot. Bonds6

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

1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111149807) has the molecular formula C14H23ClIN3 and a molecular weight of 395.72 g/mol. Its IUPAC name is 1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111149807
Molecular FormulaC14H23ClIN3
Molecular Weight395.72 g/mol
Exact Mass395.06
IUPAC Name1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCc1cccc(Cl)c1.I
InChIInChI=1S/C14H22ClN3.HI/c1-3-4-9-17-14(16-2)18-10-8-12-6-5-7-13(15)11-12;/h5-7,11H,3-4,8-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyOMQOULUKZAOURC-UHFFFAOYSA-N
XLogP3.47
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.72
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785810
1-[2-(3-chlorophenyl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine
CID 111357830
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778760
methyl 7-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111357706
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111516939
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110982259
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349187
N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886
N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111358335
1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111176582
3-[2-[(N-hexyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668679

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111149807) is 1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide is CCCCN/C(=N\C)NCCc1cccc(Cl)c1.I.
What is the InChIKey of 1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is OMQOULUKZAOURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3.HI/c1-3-4-9-17-14(16-2)18-10-8-12-6-5-7-13(15)11-12;/h5-7,11H,3-4,8-10H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 395.72 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111149807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).