1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide

C22H33IN4O2 — CID 111074128

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CC(c2ccc(C)cc2)N(C)C)cc1OC.I
InChIInChI=1S/C22H32N4O2.HI/c1-16-6-9-18(10-7-16)19(26(2)3)15-25-22(23)24-13-12-17-8-11-20(27-4)21(14-17)28-5;/h6-11,14,19H,12-13,15H2,1-5H3,(H3,23,24,25);1H
InChIKeyZORNSSMDRAHFLQ-UHFFFAOYSA-N
MW512.44 g/mol
LogP3.38
Rot. Bonds9

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111074128) has the molecular formula C22H33IN4O2 and a molecular weight of 512.44 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111074128
Molecular FormulaC22H33IN4O2
Molecular Weight512.44 g/mol
Exact Mass512.16
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CC(c2ccc(C)cc2)N(C)C)cc1OC.I
InChIInChI=1S/C22H32N4O2.HI/c1-16-6-9-18(10-7-16)19(26(2)3)15-25-22(23)24-13-12-17-8-11-20(27-4)21(14-17)28-5;/h6-11,14,19H,12-13,15H2,1-5H3,(H3,23,24,25);1H
InChIKeyZORNSSMDRAHFLQ-UHFFFAOYSA-N
XLogP3.38
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 53.38
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-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111815995
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]guanidine
CID 111029334
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(N-methylanilino)propyl]guanidine
CID 111056423
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111099797
3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068201
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111027998
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]guanidine
CID 110884502
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111042024
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111818385
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111029765
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111096328
2-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111022763

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide (CID 111074128) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide is COc1ccc(CCN/C(N)=N/CC(c2ccc(C)cc2)N(C)C)cc1OC.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is ZORNSSMDRAHFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2.HI/c1-16-6-9-18(10-7-16)19(26(2)3)15-25-22(23)24-13-12-17-8-11-20(27-4)21(14-17)28-5;/h6-11,14,19H,12-13,15H2,1-5H3,(H3,23,24,25);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111074128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).