2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine

C16H21N3OS — CID 111366801

IUPAC2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(/NCCOc1cccc(C)c1)NCc1ccsc1
InChIInChI=1S/C16H21N3OS/c1-13-4-3-5-15(10-13)20-8-7-18-16(17-2)19-11-14-6-9-21-12-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H2,17,18,19)
InChIKeyLGIVHBOOOIVEMS-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.80
Rot. Bonds6

About 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine

2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine (PubChem CID 111366801) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine
PubChem CID111366801
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(/NCCOc1cccc(C)c1)NCc1ccsc1
InChIInChI=1S/C16H21N3OS/c1-13-4-3-5-15(10-13)20-8-7-18-16(17-2)19-11-14-6-9-21-12-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H2,17,18,19)
InChIKeyLGIVHBOOOIVEMS-UHFFFAOYSA-N
XLogP2.80
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.80
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'}

Analyze 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111277062
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111685520
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propylguanidine
CID 111227763
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111366866
1-(3-methoxypropyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine
CID 110975279
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941143
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111366806
2-methyl-1-[[3-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111941093
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine
CID 111775818
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778794
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111123750
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707344

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine (CID 111366801) is 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine is C/N=C(/NCCOc1cccc(C)c1)NCc1ccsc1.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine?
The InChIKey is LGIVHBOOOIVEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-13-4-3-5-15(10-13)20-8-7-18-16(17-2)19-11-14-6-9-21-12-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine?
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine has a molecular weight of 303.43 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111366801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).