2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide

C18H22IN5 — CID 111033680

IUPAC2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCc2nc3ccccc3[nH]2)c1.I
InChIInChI=1S/C18H21N5.HI/c1-12-9-13(2)11-14(10-12)21-18(19)20-8-7-17-22-15-5-3-4-6-16(15)23-17;/h3-6,9-11H,7-8H2,1-2H3,(H,22,23)(H3,19,20,21);1H
InChIKeyULOAWPXZASSOEY-UHFFFAOYSA-N
MW435.31 g/mol
LogP3.77
Rot. Bonds4

About 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide

2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (PubChem CID 111033680) has the molecular formula C18H22IN5 and a molecular weight of 435.31 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
PubChem CID111033680
Molecular FormulaC18H22IN5
Molecular Weight435.31 g/mol
Exact Mass435.09
IUPAC Name2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCc2nc3ccccc3[nH]2)c1.I
InChIInChI=1S/C18H21N5.HI/c1-12-9-13(2)11-14(10-12)21-18(19)20-8-7-17-22-15-5-3-4-6-16(15)23-17;/h3-6,9-11H,7-8H2,1-2H3,(H,22,23)(H3,19,20,21);1H
InChIKeyULOAWPXZASSOEY-UHFFFAOYSA-N
XLogP3.77
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 53.77
H-Bond Donors ≤ 53
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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Related Compounds

2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,5-dimethylphenyl)guanidine
CID 111064164
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylphenyl)guanidine
CID 111033665
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-tert-butylguanidine;hydroiodide
CID 111033686
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,4-dimethylphenyl)guanidine
CID 111064170
2-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914745
N'-[2-(1H-benzimidazol-2-yl)ethyl]-2-sulfanylethanimidamide;dihydrochloride
CID 131875532
2-[2-(1-benzofuran-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111818088
1-(3,5-dimethylphenyl)-2-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine;hydroiodide
CID 111040143
2-[11-(3,5-dimethylphenyl)undecyl]-1H-benzimidazole
CID 3094288
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111033682
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111064233
N'-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-1-carboximidamide
CID 111033753

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (CID 111033680) is 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/CCc2nc3ccccc3[nH]2)c1.I.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The InChIKey is ULOAWPXZASSOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5.HI/c1-12-9-13(2)11-14(10-12)21-18(19)20-8-7-17-22-15-5-3-4-6-16(15)23-17;/h3-6,9-11H,7-8H2,1-2H3,(H,22,23)(H3,19,20,21);1H.
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide has a molecular weight of 435.31 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111033680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).