1-(furan-3-ylmethyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide

C17H22IN5O — CID 119151154

IUPAC1-(furan-3-ylmethyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCn1c(C)nc2ccccc21)NCc1ccoc1.I
InChIInChI=1S/C17H21N5O.HI/c1-13-21-15-5-3-4-6-16(15)22(13)9-8-19-17(18-2)20-11-14-7-10-23-12-14;/h3-7,10,12H,8-9,11H2,1-2H3,(H2,18,19,20);1H
InChIKeyNJJWJKRZEQVEMU-UHFFFAOYSA-N
MW439.30 g/mol
LogP2.92
Rot. Bonds5

About 1-(furan-3-ylmethyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide

1-(furan-3-ylmethyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 119151154) has the molecular formula C17H22IN5O and a molecular weight of 439.30 g/mol. Its IUPAC name is 1-(furan-3-ylmethyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(furan-3-ylmethyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
PubChem CID119151154
Molecular FormulaC17H22IN5O
Molecular Weight439.30 g/mol
Exact Mass439.09
IUPAC Name1-(furan-3-ylmethyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCn1c(C)nc2ccccc21)NCc1ccoc1.I
InChIInChI=1S/C17H21N5O.HI/c1-13-21-15-5-3-4-6-16(15)22(13)9-8-19-17(18-2)20-11-14-7-10-23-12-14;/h3-7,10,12H,8-9,11H2,1-2H3,(H2,18,19,20);1H
InChIKeyNJJWJKRZEQVEMU-UHFFFAOYSA-N
XLogP2.92
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 52.92
H-Bond Donors ≤ 52
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

2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245028
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 111131144
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898766
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 111844439
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411538
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178831
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methylpentyl)guanidine
CID 111942807
1-(3-methoxypropyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110975119
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352692
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111352602
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111796503
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553878

Frequently Asked Questions

What is the IUPAC name of 1-(furan-3-ylmethyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(furan-3-ylmethyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide (CID 119151154) is 1-(furan-3-ylmethyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(furan-3-ylmethyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(furan-3-ylmethyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCn1c(C)nc2ccccc21)NCc1ccoc1.I.
What is the InChIKey of 1-(furan-3-ylmethyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is NJJWJKRZEQVEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O.HI/c1-13-21-15-5-3-4-6-16(15)22(13)9-8-19-17(18-2)20-11-14-7-10-23-12-14;/h3-7,10,12H,8-9,11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-(furan-3-ylmethyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide?
1-(furan-3-ylmethyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 439.30 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-3-ylmethyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 119151154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).