1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

C17H24IN3OS — CID 111940578

IUPAC1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccc(OC)cc1)NCc1ccsc1.I
InChIInChI=1S/C17H23N3OS.HI/c1-18-17(20-12-15-9-11-22-13-15)19-10-3-4-14-5-7-16(21-2)8-6-14;/h5-9,11,13H,3-4,10,12H2,1-2H3,(H2,18,19,20);1H
InChIKeyLUMKEOBEKXRCRB-UHFFFAOYSA-N
MW445.37 g/mol
LogP3.67
Rot. Bonds7

About 1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111940578) has the molecular formula C17H24IN3OS and a molecular weight of 445.37 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111940578
Molecular FormulaC17H24IN3OS
Molecular Weight445.37 g/mol
Exact Mass445.07
IUPAC Name1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccc(OC)cc1)NCc1ccsc1.I
InChIInChI=1S/C17H23N3OS.HI/c1-18-17(20-12-15-9-11-22-13-15)19-10-3-4-14-5-7-16(21-2)8-6-14;/h5-9,11,13H,3-4,10,12H2,1-2H3,(H2,18,19,20);1H
InChIKeyLUMKEOBEKXRCRB-UHFFFAOYSA-N
XLogP3.67
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 53.67
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-[(4-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111181367
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111601790
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941414
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941143
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111196680
1-[3-(dimethylamino)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940580
1-[3-(4-methoxyphenoxy)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182264
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940466
1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473164
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111277062
1-(3-butoxypropyl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine
CID 111239295
1-[4-(diethylamino)butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111938912

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111940578) is 1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCCc1ccc(OC)cc1)NCc1ccsc1.I.
What is the InChIKey of 1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is LUMKEOBEKXRCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS.HI/c1-18-17(20-12-15-9-11-22-13-15)19-10-3-4-14-5-7-16(21-2)8-6-14;/h5-9,11,13H,3-4,10,12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 445.37 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111940578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).