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

C16H21ClIN3OS — CID 111513609

IUPAC1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cccs1)NCC(C)Oc1cccc(Cl)c1.I
InChIInChI=1S/C16H20ClN3OS.HI/c1-12(21-14-6-3-5-13(17)9-14)10-19-16(18-2)20-11-15-7-4-8-22-15;/h3-9,12H,10-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyVBZFHDLZWYXUPQ-UHFFFAOYSA-N
MW465.79 g/mol
LogP4.15
Rot. Bonds6

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

1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111513609) has the molecular formula C16H21ClIN3OS and a molecular weight of 465.79 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111513609
Molecular FormulaC16H21ClIN3OS
Molecular Weight465.79 g/mol
Exact Mass465.01
IUPAC Name1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cccs1)NCC(C)Oc1cccc(Cl)c1.I
InChIInChI=1S/C16H20ClN3OS.HI/c1-12(21-14-6-3-5-13(17)9-14)10-19-16(18-2)20-11-15-7-4-8-22-15;/h3-9,12H,10-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyVBZFHDLZWYXUPQ-UHFFFAOYSA-N
XLogP4.15
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.79
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259464
1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512865
1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111494192
1-[2-(3-chlorophenoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111491881
1-tert-butyl-3-[2-(3-chlorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111493859
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111503189
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259508
1-[2-(3-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111513070
1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111522080
2-(3-chlorophenoxy)-N-(thiophen-2-ylmethyl)butanamide
CID 2970792
1-[2-(3-chlorophenoxy)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111514143
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)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111513609) is 1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1cccs1)NCC(C)Oc1cccc(Cl)c1.I.
What is the InChIKey of 1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is VBZFHDLZWYXUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS.HI/c1-12(21-14-6-3-5-13(17)9-14)10-19-16(18-2)20-11-15-7-4-8-22-15;/h3-9,12H,10-11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 465.79 g/mol, XLogP of 4.15, 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)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111513609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).