3-ethyl-1-methyl-2-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

C20H27N5S — CID 109423712

IUPAC3-ethyl-1-methyl-2-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\CCc1c[nH]c2cccc(C)c12)N(C)Cc1csc(C)n1
InChIInChI=1S/C20H27N5S/c1-5-21-20(25(4)12-17-13-26-15(3)24-17)22-10-9-16-11-23-18-8-6-7-14(2)19(16)18/h6-8,11,13,23H,5,9-10,12H2,1-4H3,(H,21,22)
InChIKeyMKXWLKHKEFYRQN-UHFFFAOYSA-N
MW369.54 g/mol
LogP3.88
Rot. Bonds6

About 3-ethyl-1-methyl-2-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

3-ethyl-1-methyl-2-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109423712) has the molecular formula C20H27N5S and a molecular weight of 369.54 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109423712
Molecular FormulaC20H27N5S
Molecular Weight369.54 g/mol
Exact Mass369.20
IUPAC Name3-ethyl-1-methyl-2-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\CCc1c[nH]c2cccc(C)c12)N(C)Cc1csc(C)n1
InChIInChI=1S/C20H27N5S/c1-5-21-20(25(4)12-17-13-26-15(3)24-17)22-10-9-16-11-23-18-8-6-7-14(2)19(16)18/h6-8,11,13,23H,5,9-10,12H2,1-4H3,(H,21,22)
InChIKeyMKXWLKHKEFYRQN-UHFFFAOYSA-N
XLogP3.88
TPSA56.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.54
LogP ≤ 53.88
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

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-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-quinolin-8-ylethyl)guanidine;hydroiodide
CID 109421893
2-[2-(2-ethoxyphenyl)ethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425269
3-ethyl-1-methyl-2-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424283
3-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422457
3-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 109424703
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 109421802
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-(3-methylphenoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421276
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-phenylmethoxyethyl)guanidine
CID 109423636

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-2-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109423712) is 3-ethyl-1-methyl-2-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-2-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-2-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is CCN/C(=N\CCc1c[nH]c2cccc(C)c12)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-ethyl-1-methyl-2-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is MKXWLKHKEFYRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5S/c1-5-21-20(25(4)12-17-13-26-15(3)24-17)22-10-9-16-11-23-18-8-6-7-14(2)19(16)18/h6-8,11,13,23H,5,9-10,12H2,1-4H3,(H,21,22).
What are the key properties of 3-ethyl-1-methyl-2-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
3-ethyl-1-methyl-2-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 369.54 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109423712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).