2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide

C17H28IN5 — CID 110965957

IUPAC2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCc1nc2ccccc2[nH]1)NC(C)(C)C.I
InChIInChI=1S/C17H27N5.HI/c1-5-18-16(22-17(2,3)4)19-12-8-11-15-20-13-9-6-7-10-14(13)21-15;/h6-7,9-10H,5,8,11-12H2,1-4H3,(H,20,21)(H2,18,19,22);1H
InChIKeyYPALZBPHVOQNED-UHFFFAOYSA-N
MW429.35 g/mol
LogP3.47
Rot. Bonds5

About 2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide

2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide (PubChem CID 110965957) has the molecular formula C17H28IN5 and a molecular weight of 429.35 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
PubChem CID110965957
Molecular FormulaC17H28IN5
Molecular Weight429.35 g/mol
Exact Mass429.14
IUPAC Name2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCc1nc2ccccc2[nH]1)NC(C)(C)C.I
InChIInChI=1S/C17H27N5.HI/c1-5-18-16(22-17(2,3)4)19-12-8-11-15-20-13-9-6-7-10-14(13)21-15;/h6-7,9-10H,5,8,11-12H2,1-4H3,(H,20,21)(H2,18,19,22);1H
InChIKeyYPALZBPHVOQNED-UHFFFAOYSA-N
XLogP3.47
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978332
2-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914745
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide
CID 111239770
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine
CID 111239771
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111222604
2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689727
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945606
2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701156
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978308
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109472421
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine
CID 111398103
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-tert-butylguanidine;hydroiodide
CID 111033686

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide (CID 110965957) is 2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCc1nc2ccccc2[nH]1)NC(C)(C)C.I.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide?
The InChIKey is YPALZBPHVOQNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5.HI/c1-5-18-16(22-17(2,3)4)19-12-8-11-15-20-13-9-6-7-10-14(13)21-15;/h6-7,9-10H,5,8,11-12H2,1-4H3,(H,20,21)(H2,18,19,22);1H.
What are the key properties of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide?
2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide has a molecular weight of 429.35 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110965957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).