2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide

C16H26IN5 — CID 111178831

IUPAC2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCn1c(C)nc2ccccc21)NCC(C)C.I
InChIInChI=1S/C16H25N5.HI/c1-12(2)11-19-16(17-4)18-9-10-21-13(3)20-14-7-5-6-8-15(14)21;/h5-8,12H,9-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyQDPMDGKXQFZLJK-UHFFFAOYSA-N
MW415.32 g/mol
LogP2.78
Rot. Bonds5

About 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide

2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111178831) has the molecular formula C16H26IN5 and a molecular weight of 415.32 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111178831
Molecular FormulaC16H26IN5
Molecular Weight415.32 g/mol
Exact Mass415.12
IUPAC Name2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCn1c(C)nc2ccccc21)NCC(C)C.I
InChIInChI=1S/C16H25N5.HI/c1-12(2)11-19-16(17-4)18-9-10-21-13(3)20-14-7-5-6-8-15(14)21;/h5-8,12H,9-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyQDPMDGKXQFZLJK-UHFFFAOYSA-N
XLogP2.78
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 52.78
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methylpentyl)guanidine
CID 111942807
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935259
1-butan-2-yl-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110944738
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245028
1-(3-methoxypropyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110975119
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898766
1-(furan-3-ylmethyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 119151154
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 111131144
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318625
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111351593
1-[2-(tert-butylamino)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111766564
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 111844439

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide (CID 111178831) is 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide is C/N=C(/NCCn1c(C)nc2ccccc21)NCC(C)C.I.
What is the InChIKey of 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is QDPMDGKXQFZLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5.HI/c1-12(2)11-19-16(17-4)18-9-10-21-13(3)20-14-7-5-6-8-15(14)21;/h5-8,12H,9-11H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide?
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 415.32 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111178831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).