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

C16H22N4S — CID 111259271

IUPAC2-methyl-1-[2-(N-methylanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(/NCCN(C)c1ccccc1)NCc1cccs1
InChIInChI=1S/C16H22N4S/c1-17-16(19-13-15-9-6-12-21-15)18-10-11-20(2)14-7-4-3-5-8-14/h3-9,12H,10-11,13H2,1-2H3,(H2,17,18,19)
InChIKeyZSQBPFORZJSAIE-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.55
Rot. Bonds6

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

2-methyl-1-[2-(N-methylanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111259271) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 2-methyl-1-[2-(N-methylanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(N-methylanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111259271
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name2-methyl-1-[2-(N-methylanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(/NCCN(C)c1ccccc1)NCc1cccs1
InChIInChI=1S/C16H22N4S/c1-17-16(19-13-15-9-6-12-21-15)18-10-11-20(2)14-7-4-3-5-8-14/h3-9,12H,10-11,13H2,1-2H3,(H2,17,18,19)
InChIKeyZSQBPFORZJSAIE-UHFFFAOYSA-N
XLogP2.55
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.55
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'}

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Related Compounds

2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259559
1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111783491
1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258984
N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111257618
1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111783464
1-butyl-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide
CID 111149833
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257502
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259199
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188
N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111258358
2-methyl-1-[2-(N-methylanilino)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617388
2-methyl-1-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257495

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(N-methylanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(N-methylanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine (CID 111259271) is 2-methyl-1-[2-(N-methylanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(N-methylanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(N-methylanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine is C/N=C(/NCCN(C)c1ccccc1)NCc1cccs1.
What is the InChIKey of 2-methyl-1-[2-(N-methylanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is ZSQBPFORZJSAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-17-16(19-13-15-9-6-12-21-15)18-10-11-20(2)14-7-4-3-5-8-14/h3-9,12H,10-11,13H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[2-(N-methylanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine?
2-methyl-1-[2-(N-methylanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 302.45 g/mol, XLogP of 2.55, 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-(N-methylanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111259271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).