2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide

C20H28IN3O3 — CID 111045383

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCc2ccc(OC(C)C)cc2)cc1OC.I
InChIInChI=1S/C20H27N3O3.HI/c1-14(2)26-17-8-5-15(6-9-17)12-22-20(21)23-13-16-7-10-18(24-3)19(11-16)25-4;/h5-11,14H,12-13H2,1-4H3,(H3,21,22,23);1H
InChIKeyRZWJEBAGFDISCH-UHFFFAOYSA-N
MW485.37 g/mol
LogP3.71
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111045383) has the molecular formula C20H28IN3O3 and a molecular weight of 485.37 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111045383
Molecular FormulaC20H28IN3O3
Molecular Weight485.37 g/mol
Exact Mass485.12
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCc2ccc(OC(C)C)cc2)cc1OC.I
InChIInChI=1S/C20H27N3O3.HI/c1-14(2)26-17-8-5-15(6-9-17)12-22-20(21)23-13-16-7-10-18(24-3)19(11-16)25-4;/h5-11,14H,12-13H2,1-4H3,(H3,21,22,23);1H
InChIKeyRZWJEBAGFDISCH-UHFFFAOYSA-N
XLogP3.71
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
CID 111039094
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
CID 111025731
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111820591
2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111079892
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111806327
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111213322
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598436
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111035669
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111030900
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide
CID 111045553
2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598507
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-propylguanidine;hydroiodide
CID 111051731

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide (CID 111045383) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCc2ccc(OC(C)C)cc2)cc1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is RZWJEBAGFDISCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3.HI/c1-14(2)26-17-8-5-15(6-9-17)12-22-20(21)23-13-16-7-10-18(24-3)19(11-16)25-4;/h5-11,14H,12-13H2,1-4H3,(H3,21,22,23);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 485.37 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111045383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).