1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide

C21H26F2IN5O2 — CID 109494884

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCc1nc2ccccc2[nH]1.I
InChIInChI=1S/C21H25F2N5O2.HI/c1-2-24-21(25-12-11-19-27-16-5-3-4-6-17(16)28-19)26-13-18(29)14-7-9-15(10-8-14)30-20(22)23;/h3-10,18,20,29H,2,11-13H2,1H3,(H,27,28)(H2,24,25,26);1H
InChIKeyOBJLOPXBABLIEF-UHFFFAOYSA-N
MW545.37 g/mol
LogP3.61
Rot. Bonds9

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide

1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide (PubChem CID 109494884) has the molecular formula C21H26F2IN5O2 and a molecular weight of 545.37 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
PubChem CID109494884
Molecular FormulaC21H26F2IN5O2
Molecular Weight545.37 g/mol
Exact Mass545.11
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCc1nc2ccccc2[nH]1.I
InChIInChI=1S/C21H25F2N5O2.HI/c1-2-24-21(25-12-11-19-27-16-5-3-4-6-17(16)28-19)26-13-18(29)14-7-9-15(10-8-14)30-20(22)23;/h3-10,18,20,29H,2,11-13H2,1H3,(H,27,28)(H2,24,25,26);1H
InChIKeyOBJLOPXBABLIEF-UHFFFAOYSA-N
XLogP3.61
TPSA94.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.37
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(2-phenylpropyl)guanidine
CID 111342749
1-(3-anilinopropyl)-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 109495658
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111682541
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine
CID 111679252
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethylguanidine
CID 109495449
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
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111222604
1-[2-(benzenesulfonyl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 109495054
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 109494943
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine
CID 109494657
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 109495533

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide (CID 109494884) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCc1nc2ccccc2[nH]1.I.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is OBJLOPXBABLIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O2.HI/c1-2-24-21(25-12-11-19-27-16-5-3-4-6-17(16)28-19)26-13-18(29)14-7-9-15(10-8-14)30-20(22)23;/h3-10,18,20,29H,2,11-13H2,1H3,(H,27,28)(H2,24,25,26);1H.
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide?
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 545.37 g/mol, XLogP of 3.61, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109494884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).