1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide

C22H30IN5O2 — CID 111214768

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC)c(OC)c1)NCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C22H29N5O2.HI/c1-16-26-18-7-5-6-8-19(18)27(16)14-13-25-22(23-2)24-12-11-17-9-10-20(28-3)21(15-17)29-4;/h5-10,15H,11-14H2,1-4H3,(H2,23,24,25);1H
InChIKeyMZNXQZFTMOVZKP-UHFFFAOYSA-N
MW523.42 g/mol
LogP3.39
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111214768) has the molecular formula C22H30IN5O2 and a molecular weight of 523.42 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111214768
Molecular FormulaC22H30IN5O2
Molecular Weight523.42 g/mol
Exact Mass523.14
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC)c(OC)c1)NCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C22H29N5O2.HI/c1-16-26-18-7-5-6-8-19(18)27(16)14-13-25-22(23-2)24-12-11-17-9-10-20(28-3)21(15-17)29-4;/h5-10,15H,11-14H2,1-4H3,(H2,23,24,25);1H
InChIKeyMZNXQZFTMOVZKP-UHFFFAOYSA-N
XLogP3.39
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352729
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111562505
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 111562506
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111214742
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245028
1-(3-methoxypropyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110975119
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111352488
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178831
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111353134
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 111131144
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111353021
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171272

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide (CID 111214768) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(OC)c(OC)c1)NCCn1c(C)nc2ccccc21.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is MZNXQZFTMOVZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2.HI/c1-16-26-18-7-5-6-8-19(18)27(16)14-13-25-22(23-2)24-12-11-17-9-10-20(28-3)21(15-17)29-4;/h5-10,15H,11-14H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 523.42 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111214768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).