1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide

C21H30IN3O2 — CID 111574352

IUPAC1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
SMILESCCOc1cc(CCCN/C(=N/C)NCc2ccccc2)ccc1OC.I
InChIInChI=1S/C21H29N3O2.HI/c1-4-26-20-15-17(12-13-19(20)25-3)11-8-14-23-21(22-2)24-16-18-9-6-5-7-10-18;/h5-7,9-10,12-13,15H,4,8,11,14,16H2,1-3H3,(H2,22,23,24);1H
InChIKeyLQYQDXRQTPGCAG-UHFFFAOYSA-N
MW483.39 g/mol
LogP4.01
Rot. Bonds9

About 1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide

1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111574352) has the molecular formula C21H30IN3O2 and a molecular weight of 483.39 g/mol. Its IUPAC name is 1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
PubChem CID111574352
Molecular FormulaC21H30IN3O2
Molecular Weight483.39 g/mol
Exact Mass483.14
IUPAC Name1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
SMILESCCOc1cc(CCCN/C(=N/C)NCc2ccccc2)ccc1OC.I
InChIInChI=1S/C21H29N3O2.HI/c1-4-26-20-15-17(12-13-19(20)25-3)11-8-14-23-21(22-2)24-16-18-9-6-5-7-10-18;/h5-7,9-10,12-13,15H,4,8,11,14,16H2,1-3H3,(H2,22,23,24);1H
InChIKeyLQYQDXRQTPGCAG-UHFFFAOYSA-N
XLogP4.01
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-benzyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111573992
1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
CID 111575031
2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111574220
1-[(3-cyanophenyl)methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
CID 111574717
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111574672
2-[3-[[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111985933
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111779944
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 111574185
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
CID 111574235
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111574924
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 109403723
1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111783181

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide (CID 111574352) is 1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide is CCOc1cc(CCCN/C(=N/C)NCc2ccccc2)ccc1OC.I.
What is the InChIKey of 1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is LQYQDXRQTPGCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.HI/c1-4-26-20-15-17(12-13-19(20)25-3)11-8-14-23-21(22-2)24-16-18-9-6-5-7-10-18;/h5-7,9-10,12-13,15H,4,8,11,14,16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide?
1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 483.39 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111574352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).