1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C19H28IN3OS — CID 111703054

IUPAC1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)c1ccsc1)NCC(C)c1ccccc1OC.I
InChIInChI=1S/C19H27N3OS.HI/c1-14(16-9-10-24-13-16)11-21-19(20-3)22-12-15(2)17-7-5-6-8-18(17)23-4;/h5-10,13-15H,11-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyJQWBJDHVCISVEZ-UHFFFAOYSA-N
MW473.42 g/mol
LogP4.45
Rot. Bonds7

About 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111703054) has the molecular formula C19H28IN3OS and a molecular weight of 473.42 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111703054
Molecular FormulaC19H28IN3OS
Molecular Weight473.42 g/mol
Exact Mass473.10
IUPAC Name1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)c1ccsc1)NCC(C)c1ccccc1OC.I
InChIInChI=1S/C19H27N3OS.HI/c1-14(16-9-10-24-13-16)11-21-19(20-3)22-12-15(2)17-7-5-6-8-18(17)23-4;/h5-10,13-15H,11-12H2,1-4H3,(H2,20,21,22);1H
InChIKeyJQWBJDHVCISVEZ-UHFFFAOYSA-N
XLogP4.45
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 54.45
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-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342342
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179155
2-methyl-1-(2-thiophen-3-ylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111703053
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704496
methyl 2-methyl-3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate
CID 111703057
1-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703438
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372596
1-(1-methoxypropan-2-yl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111773906
1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703317
1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704746
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703099

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111703054) is 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is C/N=C(\NCC(C)c1ccsc1)NCC(C)c1ccccc1OC.I.
What is the InChIKey of 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is JQWBJDHVCISVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS.HI/c1-14(16-9-10-24-13-16)11-21-19(20-3)22-12-15(2)17-7-5-6-8-18(17)23-4;/h5-10,13-15H,11-12H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 473.42 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111703054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).