1-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

C15H22IN5 — CID 111034408

IUPAC1-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C15H21N5.HI/c1-11(2)10-18-15(16)17-8-9-20-12(3)19-13-6-4-5-7-14(13)20;/h4-7H,1,8-10H2,2-3H3,(H3,16,17,18);1H
InChIKeyQXCHPWJNRNJHJD-UHFFFAOYSA-N
MW399.28 g/mol
LogP2.44
Rot. Bonds5

About 1-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

1-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111034408) has the molecular formula C15H22IN5 and a molecular weight of 399.28 g/mol. Its IUPAC name is 1-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111034408
Molecular FormulaC15H22IN5
Molecular Weight399.28 g/mol
Exact Mass399.09
IUPAC Name1-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C15H21N5.HI/c1-11(2)10-18-15(16)17-8-9-20-12(3)19-13-6-4-5-7-14(13)20;/h4-7H,1,8-10H2,2-3H3,(H3,16,17,18);1H
InChIKeyQXCHPWJNRNJHJD-UHFFFAOYSA-N
XLogP2.44
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 52.44
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-prop-2-enylguanidine
CID 136700060
1-butyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111030936
2-(2-methylprop-2-enyl)-1-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine
CID 111824841
(2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 78968968
1-(3,4-dimethylphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111034360
2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111150183
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178831
(2S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]piperidine-2-carboxamide
CID 103813344
3-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]butanamide
CID 61276149
(2R)-2-amino-3,3-dimethyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]butanamide
CID 103929612
1-(3,4-dimethylphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 111034361
2-benzyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110953632

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111034408) is 1-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)C/N=C(\N)NCCn1c(C)nc2ccccc21.I.
What is the InChIKey of 1-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is QXCHPWJNRNJHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5.HI/c1-11(2)10-18-15(16)17-8-9-20-12(3)19-13-6-4-5-7-14(13)20;/h4-7H,1,8-10H2,2-3H3,(H3,16,17,18);1H.
What are the key properties of 1-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
1-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 399.28 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111034408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).