3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide

C20H26IN5S — CID 109421893

IUPAC3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccc2cccnc12)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C20H25N5S.HI/c1-4-21-20(25(3)13-18-14-26-15(2)24-18)23-12-10-17-8-5-7-16-9-6-11-22-19(16)17;/h5-9,11,14H,4,10,12-13H2,1-3H3,(H,21,23);1H
InChIKeyRRMVOKMTBGXFAI-UHFFFAOYSA-N
MW495.43 g/mol
LogP4.26
Rot. Bonds6

About 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide

3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide (PubChem CID 109421893) has the molecular formula C20H26IN5S and a molecular weight of 495.43 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide
PubChem CID109421893
Molecular FormulaC20H26IN5S
Molecular Weight495.43 g/mol
Exact Mass495.10
IUPAC Name3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccc2cccnc12)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C20H25N5S.HI/c1-4-21-20(25(3)13-18-14-26-15(2)24-18)23-12-10-17-8-5-7-16-9-6-11-22-19(16)17;/h5-9,11,14H,4,10,12-13H2,1-3H3,(H,21,23);1H
InChIKeyRRMVOKMTBGXFAI-UHFFFAOYSA-N
XLogP4.26
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.43
LogP ≤ 54.26
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 109421235
2-[2-(2-ethoxyphenyl)ethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425269
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-quinolin-8-ylethyl)guanidine
CID 109423414
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
1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111933937
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-2-[2-(4-methyl-1H-indol-3-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423712
3-ethyl-1-methyl-2-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424283
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-phenoxyethyl)guanidine;hydroiodide
CID 109423751
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-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109421379

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide (CID 109421893) is 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCc1cccc2cccnc12)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
The InChIKey is RRMVOKMTBGXFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5S.HI/c1-4-21-20(25(3)13-18-14-26-15(2)24-18)23-12-10-17-8-5-7-16-9-6-11-22-19(16)17;/h5-9,11,14H,4,10,12-13H2,1-3H3,(H,21,23);1H.
What are the key properties of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide?
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide has a molecular weight of 495.43 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 109421893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).