2-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide

C21H28IN5 — CID 111289136

IUPAC2-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nc2ccccc2[nH]1)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C21H27N5.HI/c1-4-22-21(26(3)15-17-11-9-16(2)10-12-17)23-14-13-20-24-18-7-5-6-8-19(18)25-20;/h5-12H,4,13-15H2,1-3H3,(H,22,23)(H,24,25);1H
InChIKeyUAGAKDXQRSCBBF-UHFFFAOYSA-N
MW477.39 g/mol
LogP4.13
Rot. Bonds6

About 2-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide

2-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111289136) has the molecular formula C21H28IN5 and a molecular weight of 477.39 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111289136
Molecular FormulaC21H28IN5
Molecular Weight477.39 g/mol
Exact Mass477.14
IUPAC Name2-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nc2ccccc2[nH]1)N(C)Cc1ccc(C)cc1.I
InChIInChI=1S/C21H27N5.HI/c1-4-22-21(26(3)15-17-11-9-16(2)10-12-17)23-14-13-20-24-18-7-5-6-8-19(18)25-20;/h5-12H,4,13-15H2,1-3H3,(H,22,23)(H,24,25);1H
InChIKeyUAGAKDXQRSCBBF-UHFFFAOYSA-N
XLogP4.13
TPSA56.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111289136) is 2-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\CCc1nc2ccccc2[nH]1)N(C)Cc1ccc(C)cc1.I.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is UAGAKDXQRSCBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5.HI/c1-4-22-21(26(3)15-17-11-9-16(2)10-12-17)23-14-13-20-24-18-7-5-6-8-19(18)25-20;/h5-12H,4,13-15H2,1-3H3,(H,22,23)(H,24,25);1H.
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide?
2-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111289136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).