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

C23H30IN5O2 — CID 111042117

IUPAC2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CCc2nccn2Cc2ccccc2)cc1OC.I
InChIInChI=1S/C23H29N5O2.HI/c1-29-20-9-8-18(16-21(20)30-2)10-12-26-23(24)27-13-11-22-25-14-15-28(22)17-19-6-4-3-5-7-19;/h3-9,14-16H,10-13,17H2,1-2H3,(H3,24,26,27);1H
InChIKeyBIKJGKVHBLMCKS-UHFFFAOYSA-N
MW535.43 g/mol
LogP3.26
Rot. Bonds10

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

2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111042117) has the molecular formula C23H30IN5O2 and a molecular weight of 535.43 g/mol. Its IUPAC name is 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111042117
Molecular FormulaC23H30IN5O2
Molecular Weight535.43 g/mol
Exact Mass535.14
IUPAC Name2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CCc2nccn2Cc2ccccc2)cc1OC.I
InChIInChI=1S/C23H29N5O2.HI/c1-29-20-9-8-18(16-21(20)30-2)10-12-26-23(24)27-13-11-22-25-14-15-28(22)17-19-6-4-3-5-7-19;/h3-9,14-16H,10-13,17H2,1-2H3,(H3,24,26,27);1H
InChIKeyBIKJGKVHBLMCKS-UHFFFAOYSA-N
XLogP3.26
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.43
LogP ≤ 53.26
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-(1-benzylimidazol-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111042087
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-octylguanidine
CID 111042104
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111042126
2-[2-(2-chlorophenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111044372
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111096788
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134056
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376625
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111069787
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111028429
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine
CID 111036916
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111196825
N-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethoxy-4-methoxybenzamide
CID 134027438

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 111042117) is 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide is COc1ccc(CCN/C(N)=N/CCc2nccn2Cc2ccccc2)cc1OC.I.
What is the InChIKey of 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is BIKJGKVHBLMCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2.HI/c1-29-20-9-8-18(16-21(20)30-2)10-12-26-23(24)27-13-11-22-25-14-15-28(22)17-19-6-4-3-5-7-19;/h3-9,14-16H,10-13,17H2,1-2H3,(H3,24,26,27);1H.
What are the key properties of 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide?
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 535.43 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111042117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).