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

C18H26IN3OS — CID 111640931

IUPAC1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC(C)c1ccc(OC)cc1)NCc1cccs1.I
InChIInChI=1S/C18H25N3OS.HI/c1-14(15-6-8-16(22-3)9-7-15)10-11-20-18(19-2)21-13-17-5-4-12-23-17;/h4-9,12,14H,10-11,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyNPWUHXVAFZRUOI-UHFFFAOYSA-N
MW459.40 g/mol
LogP4.23
Rot. Bonds7

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

1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111640931) has the molecular formula C18H26IN3OS and a molecular weight of 459.40 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111640931
Molecular FormulaC18H26IN3OS
Molecular Weight459.40 g/mol
Exact Mass459.08
IUPAC Name1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC(C)c1ccc(OC)cc1)NCc1cccs1.I
InChIInChI=1S/C18H25N3OS.HI/c1-14(15-6-8-16(22-3)9-7-15)10-11-20-18(19-2)21-13-17-5-4-12-23-17;/h4-9,12,14H,10-11,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyNPWUHXVAFZRUOI-UHFFFAOYSA-N
XLogP4.23
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 54.23
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-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259720
1-[[2-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641366
1-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640845
1-[(3-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640545
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641368
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111641627
1-[2-(methanesulfonamido)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641126
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641162
1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640740
1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111641159
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111640765
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111641144

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111640931) is 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCC(C)c1ccc(OC)cc1)NCc1cccs1.I.
What is the InChIKey of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is NPWUHXVAFZRUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS.HI/c1-14(15-6-8-16(22-3)9-7-15)10-11-20-18(19-2)21-13-17-5-4-12-23-17;/h4-9,12,14H,10-11,13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 459.40 g/mol, XLogP of 4.23, 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)butyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111640931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).