1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine

C18H26N4OS — CID 111939087

IUPAC1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccsc1)NCc1ccccc1OCCN(C)C
InChIInChI=1S/C18H26N4OS/c1-19-18(20-12-15-8-11-24-14-15)21-13-16-6-4-5-7-17(16)23-10-9-22(2)3/h4-8,11,14H,9-10,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyAUSVKFPTNUNLKF-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.55
Rot. Bonds8

About 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine

1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (PubChem CID 111939087) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
PubChem CID111939087
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccsc1)NCc1ccccc1OCCN(C)C
InChIInChI=1S/C18H26N4OS/c1-19-18(20-12-15-8-11-24-14-15)21-13-16-6-4-5-7-17(16)23-10-9-22(2)3/h4-8,11,14H,9-10,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyAUSVKFPTNUNLKF-UHFFFAOYSA-N
XLogP2.55
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111938831
4-[[[N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873271
1-[3-(dimethylamino)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940580
1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111200783
2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848165
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897685
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111845263
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339829
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229086
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897684
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126028
1-tert-butyl-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110964844

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (CID 111939087) is 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine is C/N=C(\NCc1ccsc1)NCc1ccccc1OCCN(C)C.
What is the InChIKey of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The InChIKey is AUSVKFPTNUNLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-19-18(20-12-15-8-11-24-14-15)21-13-16-6-4-5-7-17(16)23-10-9-22(2)3/h4-8,11,14H,9-10,12-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine has a molecular weight of 346.50 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111939087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).