1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide

C18H22IN5 — CID 110954297

IUPAC1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCc1nc2ccccc2n1C.I
InChIInChI=1S/C18H21N5.HI/c1-19-18(20-12-14-8-4-3-5-9-14)21-13-17-22-15-10-6-7-11-16(15)23(17)2;/h3-11H,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyMCLKWIBGYVGXIK-UHFFFAOYSA-N
MW435.31 g/mol
LogP3.06
Rot. Bonds4

About 1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide

1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 110954297) has the molecular formula C18H22IN5 and a molecular weight of 435.31 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID110954297
Molecular FormulaC18H22IN5
Molecular Weight435.31 g/mol
Exact Mass435.09
IUPAC Name1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCc1nc2ccccc2n1C.I
InChIInChI=1S/C18H21N5.HI/c1-19-18(20-12-14-8-4-3-5-9-14)21-13-17-22-15-10-6-7-11-16(15)23(17)2;/h3-11H,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyMCLKWIBGYVGXIK-UHFFFAOYSA-N
XLogP3.06
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(1-methylbenzimidazol-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111227832
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360546
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172801
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006200
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413849
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111248391
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952181
1-(3-methoxypropyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 110975947
1-(2-ethoxyethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111894195
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111217547
1-benzyl-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 110951605
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111011147

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide (CID 110954297) is 1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1)NCc1nc2ccccc2n1C.I.
What is the InChIKey of 1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is MCLKWIBGYVGXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5.HI/c1-19-18(20-12-14-8-4-3-5-9-14)21-13-17-22-15-10-6-7-11-16(15)23(17)2;/h3-11H,12-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide?
1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 435.31 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110954297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).