1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C24H32IN5O3 — CID 111797180

IUPAC1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1nccn1Cc1ccccc1.I
InChIInChI=1S/C24H31N5O3.HI/c1-5-25-24(27-15-19-13-20(30-2)23(32-4)21(14-19)31-3)28-16-22-26-11-12-29(22)17-18-9-7-6-8-10-18;/h6-14H,5,15-17H2,1-4H3,(H2,25,27,28);1H
InChIKeyNJTHKMOGZLEKCH-UHFFFAOYSA-N
MW565.46 g/mol
LogP3.83
Rot. Bonds10

About 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111797180) has the molecular formula C24H32IN5O3 and a molecular weight of 565.46 g/mol. Its IUPAC name is 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111797180
Molecular FormulaC24H32IN5O3
Molecular Weight565.46 g/mol
Exact Mass565.15
IUPAC Name1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1nccn1Cc1ccccc1.I
InChIInChI=1S/C24H31N5O3.HI/c1-5-25-24(27-15-19-13-20(30-2)23(32-4)21(14-19)31-3)28-16-22-26-11-12-29(22)17-18-9-7-6-8-10-18;/h6-14H,5,15-17H2,1-4H3,(H2,25,27,28);1H
InChIKeyNJTHKMOGZLEKCH-UHFFFAOYSA-N
XLogP3.83
TPSA81.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.46
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(1-benzylimidazol-2-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797203
1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111794142
1-[(1-benzylimidazol-2-yl)methyl]-2-[(2-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111792919
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376625
2-[2-(1-benzylimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914921
1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111797116
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111217068
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111378058
1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377544
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine
CID 111790719
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134056
1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377404

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111797180) is 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1nccn1Cc1ccccc1.I.
What is the InChIKey of 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is NJTHKMOGZLEKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3.HI/c1-5-25-24(27-15-19-13-20(30-2)23(32-4)21(14-19)31-3)28-16-22-26-11-12-29(22)17-18-9-7-6-8-10-18;/h6-14H,5,15-17H2,1-4H3,(H2,25,27,28);1H.
What are the key properties of 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 565.46 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111797180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).