1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide

C17H28IN5O — CID 111222604

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC)NCCc1nc2ccccc2[nH]1.I
InChIInChI=1S/C17H27N5O.HI/c1-3-18-17(19-11-7-13-23-4-2)20-12-10-16-21-14-8-5-6-9-15(14)22-16;/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H,21,22)(H2,18,19,20);1H
InChIKeySCZMFBPKLWOPMJ-UHFFFAOYSA-N
MW445.35 g/mol
LogP2.71
Rot. Bonds9

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide

1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide (PubChem CID 111222604) has the molecular formula C17H28IN5O and a molecular weight of 445.35 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
PubChem CID111222604
Molecular FormulaC17H28IN5O
Molecular Weight445.35 g/mol
Exact Mass445.13
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC)NCCc1nc2ccccc2[nH]1.I
InChIInChI=1S/C17H27N5O.HI/c1-3-18-17(19-11-7-13-23-4-2)20-12-10-16-21-14-8-5-6-9-15(14)22-16;/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H,21,22)(H2,18,19,20);1H
InChIKeySCZMFBPKLWOPMJ-UHFFFAOYSA-N
XLogP2.71
TPSA74.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945606
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]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646401
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978308
2-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914745
2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978332
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109472421
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 111278670
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine
CID 111398103
2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110965957
3-[[[2-(1H-benzimidazol-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide
CID 111942099

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide (CID 111222604) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCOCC)NCCc1nc2ccccc2[nH]1.I.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
The InChIKey is SCZMFBPKLWOPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O.HI/c1-3-18-17(19-11-7-13-23-4-2)20-12-10-16-21-14-8-5-6-9-15(14)22-16;/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide has a molecular weight of 445.35 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111222604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).