1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C15H19ClIN3OS — CID 111259464

IUPAC1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCOc1cccc(Cl)c1)NCc1cccs1.I
InChIInChI=1S/C15H18ClN3OS.HI/c1-17-15(19-11-14-6-3-9-21-14)18-7-8-20-13-5-2-4-12(16)10-13;/h2-6,9-10H,7-8,11H2,1H3,(H2,17,18,19);1H
InChIKeyCBSHMSIXYPNUBC-UHFFFAOYSA-N
MW451.76 g/mol
LogP3.76
Rot. Bonds6

About 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111259464) has the molecular formula C15H19ClIN3OS and a molecular weight of 451.76 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111259464
Molecular FormulaC15H19ClIN3OS
Molecular Weight451.76 g/mol
Exact Mass451.00
IUPAC Name1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCOc1cccc(Cl)c1)NCc1cccs1.I
InChIInChI=1S/C15H18ClN3OS.HI/c1-17-15(19-11-14-6-3-9-21-14)18-7-8-20-13-5-2-4-12(16)10-13;/h2-6,9-10H,7-8,11H2,1H3,(H2,17,18,19);1H
InChIKeyCBSHMSIXYPNUBC-UHFFFAOYSA-N
XLogP3.76
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.76
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chlorophenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111513609
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259720
1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284492
1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179000
1-[(3-chlorophenyl)methyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111176422
1-[2-(3-chlorophenoxy)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944848
1-[2-(3-chlorophenoxy)ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606748
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349187
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257768
1-[2-(3-chlorophenoxy)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391520
N-[3-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111176753
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111197476

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111259464) is 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCOc1cccc(Cl)c1)NCc1cccs1.I.
What is the InChIKey of 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is CBSHMSIXYPNUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS.HI/c1-17-15(19-11-14-6-3-9-21-14)18-7-8-20-13-5-2-4-12(16)10-13;/h2-6,9-10H,7-8,11H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 451.76 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111259464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).