2-[3-(benzimidazol-1-yl)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

C19H26N6S — CID 109422546

IUPAC2-[3-(benzimidazol-1-yl)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\CCCn1cnc2ccccc21)N(C)Cc1csc(C)n1
InChIInChI=1S/C19H26N6S/c1-4-20-19(24(3)12-16-13-26-15(2)23-16)21-10-7-11-25-14-22-17-8-5-6-9-18(17)25/h5-6,8-9,13-14H,4,7,10-12H2,1-3H3,(H,20,21)
InChIKeyXYHYXAHFLLBFHV-UHFFFAOYSA-N
MW370.53 g/mol
LogP3.29
Rot. Bonds7

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

2-[3-(benzimidazol-1-yl)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109422546) has the molecular formula C19H26N6S and a molecular weight of 370.53 g/mol. Its IUPAC name is 2-[3-(benzimidazol-1-yl)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[3-(benzimidazol-1-yl)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109422546
Molecular FormulaC19H26N6S
Molecular Weight370.53 g/mol
Exact Mass370.19
IUPAC Name2-[3-(benzimidazol-1-yl)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\CCCn1cnc2ccccc21)N(C)Cc1csc(C)n1
InChIInChI=1S/C19H26N6S/c1-4-20-19(24(3)12-16-13-26-15(2)23-16)21-10-7-11-25-14-22-17-8-5-6-9-18(17)25/h5-6,8-9,13-14H,4,7,10-12H2,1-3H3,(H,20,21)
InChIKeyXYHYXAHFLLBFHV-UHFFFAOYSA-N
XLogP3.29
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[3-(benzimidazol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422853
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933760
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768
3-ethyl-1-methyl-2-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424791
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
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425229
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-phenylmethoxyethyl)guanidine
CID 109423636
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 109423057
2-[2-(2-ethoxyphenyl)ethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425269
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-(benzimidazol-1-yl)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 2-[3-(benzimidazol-1-yl)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109422546) is 2-[3-(benzimidazol-1-yl)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-[3-(benzimidazol-1-yl)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-[3-(benzimidazol-1-yl)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is CCN/C(=N\CCCn1cnc2ccccc21)N(C)Cc1csc(C)n1.
What is the InChIKey of 2-[3-(benzimidazol-1-yl)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is XYHYXAHFLLBFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6S/c1-4-20-19(24(3)12-16-13-26-15(2)23-16)21-10-7-11-25-14-22-17-8-5-6-9-18(17)25/h5-6,8-9,13-14H,4,7,10-12H2,1-3H3,(H,20,21).
What are the key properties of 2-[3-(benzimidazol-1-yl)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
2-[3-(benzimidazol-1-yl)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 370.53 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzimidazol-1-yl)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109422546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).