2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

C21H33N5S — CID 109423624

IUPAC2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\CCC(C)N(C)Cc1ccccc1)N(C)Cc1csc(C)n1
InChIInChI=1S/C21H33N5S/c1-6-22-21(26(5)15-20-16-27-18(3)24-20)23-13-12-17(2)25(4)14-19-10-8-7-9-11-19/h7-11,16-17H,6,12-15H2,1-5H3,(H,22,23)
InChIKeyZIBZNKBVRUHAGK-UHFFFAOYSA-N
MW387.60 g/mol
LogP3.76
Rot. Bonds9

About 2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109423624) has the molecular formula C21H33N5S and a molecular weight of 387.60 g/mol. Its IUPAC name is 2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109423624
Molecular FormulaC21H33N5S
Molecular Weight387.60 g/mol
Exact Mass387.25
IUPAC Name2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\CCC(C)N(C)Cc1ccccc1)N(C)Cc1csc(C)n1
InChIInChI=1S/C21H33N5S/c1-6-22-21(26(5)15-20-16-27-18(3)24-20)23-13-12-17(2)25(4)14-19-10-8-7-9-11-19/h7-11,16-17H,6,12-15H2,1-5H3,(H,22,23)
InChIKeyZIBZNKBVRUHAGK-UHFFFAOYSA-N
XLogP3.76
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.60
LogP ≤ 53.76
H-Bond Donors ≤ 51
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

3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-phenylmethoxyethyl)guanidine
CID 109423636
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 109423172
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-phenoxyethyl)guanidine;hydroiodide
CID 109423751
3-ethyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423121
3-ethyl-2-[3-(4-methoxyphenyl)butyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423037
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine
CID 109421106
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423193
3-ethyl-1-methyl-2-[2-(3-methylbutoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424241
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 109424773
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424358
3-ethyl-2-(2-methoxy-2-phenylethyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421375

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109423624) is 2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is CCN/C(=N\CCC(C)N(C)Cc1ccccc1)N(C)Cc1csc(C)n1.
What is the InChIKey of 2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is ZIBZNKBVRUHAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5S/c1-6-22-21(26(5)15-20-16-27-18(3)24-20)23-13-12-17(2)25(4)14-19-10-8-7-9-11-19/h7-11,16-17H,6,12-15H2,1-5H3,(H,22,23).
What are the key properties of 2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 387.60 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109423624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).