2-[2-(1H-benzimidazol-2-yl)ethyl]-1-tert-butylguanidine;hydroiodide

C14H22IN5 — CID 111033686

IUPAC2-[2-(1H-benzimidazol-2-yl)ethyl]-1-tert-butylguanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CCc1nc2ccccc2[nH]1.I
InChIInChI=1S/C14H21N5.HI/c1-14(2,3)19-13(15)16-9-8-12-17-10-6-4-5-7-11(10)18-12;/h4-7H,8-9H2,1-3H3,(H,17,18)(H3,15,16,19);1H
InChIKeyVGEHXBVEVLEJCA-UHFFFAOYSA-N
MW387.27 g/mol
LogP2.43
Rot. Bonds3

About 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-tert-butylguanidine;hydroiodide

2-[2-(1H-benzimidazol-2-yl)ethyl]-1-tert-butylguanidine;hydroiodide (PubChem CID 111033686) has the molecular formula C14H22IN5 and a molecular weight of 387.27 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-tert-butylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)ethyl]-1-tert-butylguanidine;hydroiodide
PubChem CID111033686
Molecular FormulaC14H22IN5
Molecular Weight387.27 g/mol
Exact Mass387.09
IUPAC Name2-[2-(1H-benzimidazol-2-yl)ethyl]-1-tert-butylguanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CCc1nc2ccccc2[nH]1.I
InChIInChI=1S/C14H21N5.HI/c1-14(2,3)19-13(15)16-9-8-12-17-10-6-4-5-7-11(10)18-12;/h4-7H,8-9H2,1-3H3,(H,17,18)(H3,15,16,19);1H
InChIKeyVGEHXBVEVLEJCA-UHFFFAOYSA-N
XLogP2.43
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 52.43
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-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111033680
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylphenyl)guanidine
CID 111033665
2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110965957
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-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,5-dimethylphenyl)guanidine
CID 111064164
1-tert-butyl-2-(2-quinolin-2-ylethyl)guanidine
CID 119120802
N'-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111033752
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,4-dimethylphenyl)guanidine
CID 111064170
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopropyl-1-methylguanidine
CID 110029580
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-tert-butylguanidine;hydroiodide?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-tert-butylguanidine;hydroiodide (CID 111033686) is 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-tert-butylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-tert-butylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-tert-butylguanidine;hydroiodide is CC(C)(C)N/C(N)=N/CCc1nc2ccccc2[nH]1.I.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-tert-butylguanidine;hydroiodide?
The InChIKey is VGEHXBVEVLEJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5.HI/c1-14(2,3)19-13(15)16-9-8-12-17-10-6-4-5-7-11(10)18-12;/h4-7H,8-9H2,1-3H3,(H,17,18)(H3,15,16,19);1H.
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-tert-butylguanidine;hydroiodide?
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-tert-butylguanidine;hydroiodide has a molecular weight of 387.27 g/mol, XLogP of 2.43, 3 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-tert-butylguanidine;hydroiodide is sourced from PubChem (CID 111033686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).