1-[2-(diethylamino)-2-phenylethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C23H35IN4O2 — CID 111010934

IUPAC1-[2-(diethylamino)-2-phenylethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)C(CN/C(=N\C)NCc1ccc(OC)c(OC)c1)c1ccccc1.I
InChIInChI=1S/C23H34N4O2.HI/c1-6-27(7-2)20(19-11-9-8-10-12-19)17-26-23(24-3)25-16-18-13-14-21(28-4)22(15-18)29-5;/h8-15,20H,6-7,16-17H2,1-5H3,(H2,24,25,26);1H
InChIKeyVBILFEOADACQGA-UHFFFAOYSA-N
MW526.46 g/mol
LogP4.07
Rot. Bonds10

About 1-[2-(diethylamino)-2-phenylethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(diethylamino)-2-phenylethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111010934) has the molecular formula C23H35IN4O2 and a molecular weight of 526.46 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-phenylethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111010934
Molecular FormulaC23H35IN4O2
Molecular Weight526.46 g/mol
Exact Mass526.18
IUPAC Name1-[2-(diethylamino)-2-phenylethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)C(CN/C(=N\C)NCc1ccc(OC)c(OC)c1)c1ccccc1.I
InChIInChI=1S/C23H34N4O2.HI/c1-6-27(7-2)20(19-11-9-8-10-12-19)17-26-23(24-3)25-16-18-13-14-21(28-4)22(15-18)29-5;/h8-15,20H,6-7,16-17H2,1-5H3,(H2,24,25,26);1H
InChIKeyVBILFEOADACQGA-UHFFFAOYSA-N
XLogP4.07
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.46
LogP ≤ 54.07
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-(diethylamino)-2-phenylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111010736
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111010947
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111755249
2-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111010671
3-[[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111010782
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111496104
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343492
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342612
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342613
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111011070
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111200735
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111200729

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111010934) is 1-[2-(diethylamino)-2-phenylethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylamino)-2-phenylethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylamino)-2-phenylethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is CCN(CC)C(CN/C(=N\C)NCc1ccc(OC)c(OC)c1)c1ccccc1.I.
What is the InChIKey of 1-[2-(diethylamino)-2-phenylethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is VBILFEOADACQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2.HI/c1-6-27(7-2)20(19-11-9-8-10-12-19)17-26-23(24-3)25-16-18-13-14-21(28-4)22(15-18)29-5;/h8-15,20H,6-7,16-17H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(diethylamino)-2-phenylethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(diethylamino)-2-phenylethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 526.46 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-phenylethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111010934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).