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

C19H24IN5 — CID 110951605

IUPAC1-benzyl-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1nc2ccccc2n1C)N(C)Cc1ccccc1.I
InChIInChI=1S/C19H23N5.HI/c1-20-19(23(2)14-15-9-5-4-6-10-15)21-13-18-22-16-11-7-8-12-17(16)24(18)3;/h4-12H,13-14H2,1-3H3,(H,20,21);1H
InChIKeyWDKAIIYZQYUZRQ-UHFFFAOYSA-N
MW449.34 g/mol
LogP3.40
Rot. Bonds4

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

1-benzyl-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 110951605) has the molecular formula C19H24IN5 and a molecular weight of 449.34 g/mol. Its IUPAC name is 1-benzyl-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID110951605
Molecular FormulaC19H24IN5
Molecular Weight449.34 g/mol
Exact Mass449.11
IUPAC Name1-benzyl-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1nc2ccccc2n1C)N(C)Cc1ccccc1.I
InChIInChI=1S/C19H23N5.HI/c1-20-19(23(2)14-15-9-5-4-6-10-15)21-13-18-22-16-11-7-8-12-17(16)24(18)3;/h4-12H,13-14H2,1-3H3,(H,20,21);1H
InChIKeyWDKAIIYZQYUZRQ-UHFFFAOYSA-N
XLogP3.40
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 53.40
H-Bond Donors ≤ 51
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

1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111272567
1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423450
1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 110954297
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111297137
1-benzyl-1,2-dimethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 110951556
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-propylguanidine;hydroiodide
CID 111227832
(2S)-N-benzyl-2-[methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]propanamide
CID 97064350
1-benzyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111546102
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360546
1-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]-1-[(4-piperidin-1-ylphenyl)methyl]urea
CID 18532598
1-benzyl-1,2-dimethyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110951849

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-benzyl-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide (CID 110951605) is 1-benzyl-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1nc2ccccc2n1C)N(C)Cc1ccccc1.I.
What is the InChIKey of 1-benzyl-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is WDKAIIYZQYUZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5.HI/c1-20-19(23(2)14-15-9-5-4-6-10-15)21-13-18-22-16-11-7-8-12-17(16)24(18)3;/h4-12H,13-14H2,1-3H3,(H,20,21);1H.
What are the key properties of 1-benzyl-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide?
1-benzyl-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 449.34 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1,2-dimethyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110951605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).