2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine

C18H30N6OS — CID 111518241

IUPAC2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine
SMILESCCOCCC/N=C(/NCCn1cnnc1CC)N(C)Cc1ccsc1
InChIInChI=1S/C18H30N6OS/c1-4-17-22-21-15-24(17)10-9-20-18(19-8-6-11-25-5-2)23(3)13-16-7-12-26-14-16/h7,12,14-15H,4-6,8-11,13H2,1-3H3,(H,19,20)
InChIKeyMVABJULOSQOQGK-UHFFFAOYSA-N
MW378.55 g/mol
LogP2.41
Rot. Bonds11

About 2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine

2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine (PubChem CID 111518241) has the molecular formula C18H30N6OS and a molecular weight of 378.55 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine
PubChem CID111518241
Molecular FormulaC18H30N6OS
Molecular Weight378.55 g/mol
Exact Mass378.22
IUPAC Name2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine
SMILESCCOCCC/N=C(/NCCn1cnnc1CC)N(C)Cc1ccsc1
InChIInChI=1S/C18H30N6OS/c1-4-17-22-21-15-24(17)10-9-20-18(19-8-6-11-25-5-2)23(3)13-16-7-12-26-14-16/h7,12,14-15H,4-6,8-11,13H2,1-3H3,(H,19,20)
InChIKeyMVABJULOSQOQGK-UHFFFAOYSA-N
XLogP2.41
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111514780
2-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111514285
2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111375939
1-[2-[di(propan-2-yl)amino]ethyl]-2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111513366
1,2-dibutyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111511127
1,2-dibenzyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111492611
1-[(4-ethylphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111514222
2-[[N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111510044
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine
CID 111514980
2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine;hydroiodide
CID 111514677
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111514289
2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700631

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine (CID 111518241) is 2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine is CCOCCC/N=C(/NCCn1cnnc1CC)N(C)Cc1ccsc1.
What is the InChIKey of 2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine?
The InChIKey is MVABJULOSQOQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6OS/c1-4-17-22-21-15-24(17)10-9-20-18(19-8-6-11-25-5-2)23(3)13-16-7-12-26-14-16/h7,12,14-15H,4-6,8-11,13H2,1-3H3,(H,19,20).
What are the key properties of 2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine?
2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine has a molecular weight of 378.55 g/mol, XLogP of 2.41, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111518241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).