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

C14H27IN4OS — CID 111653157

IUPAC1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CCCOC)NCc1ccsc1.I
InChIInChI=1S/C14H26N4OS.HI/c1-15-14(17-11-13-5-10-20-12-13)16-6-8-18(2)7-4-9-19-3;/h5,10,12H,4,6-9,11H2,1-3H3,(H2,15,16,17);1H
InChIKeyPKNAGLDHEDPIRS-UHFFFAOYSA-N
MW426.37 g/mol
LogP2.00
Rot. Bonds9

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

1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111653157) has the molecular formula C14H27IN4OS and a molecular weight of 426.37 g/mol. Its IUPAC name is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111653157
Molecular FormulaC14H27IN4OS
Molecular Weight426.37 g/mol
Exact Mass426.10
IUPAC Name1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CCCOC)NCc1ccsc1.I
InChIInChI=1S/C14H26N4OS.HI/c1-15-14(17-11-13-5-10-20-12-13)16-6-8-18(2)7-4-9-19-3;/h5,10,12H,4,6-9,11H2,1-3H3,(H2,15,16,17);1H
InChIKeyPKNAGLDHEDPIRS-UHFFFAOYSA-N
XLogP2.00
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111652377
1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650895
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111651963
1-[[3-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650966
1-[3-(dimethylamino)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940580
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941146
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941414
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111653480
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111653413
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650910
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111653371
ethyl 4-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111650977

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111653157) is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCN(C)CCCOC)NCc1ccsc1.I.
What is the InChIKey of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is PKNAGLDHEDPIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4OS.HI/c1-15-14(17-11-13-5-10-20-12-13)16-6-8-18(2)7-4-9-19-3;/h5,10,12H,4,6-9,11H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 426.37 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111653157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).