1-[2-(diethylamino)-2-phenylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C23H35IN4O3 — CID 111010736

IUPAC1-[2-(diethylamino)-2-phenylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)C(CN/C(=N\C)NCc1cc(OC)c(O)c(OC)c1)c1ccccc1.I
InChIInChI=1S/C23H34N4O3.HI/c1-6-27(7-2)19(18-11-9-8-10-12-18)16-26-23(24-3)25-15-17-13-20(29-4)22(28)21(14-17)30-5;/h8-14,19,28H,6-7,15-16H2,1-5H3,(H2,24,25,26);1H
InChIKeyMNISNOTXWGSSCI-UHFFFAOYSA-N
MW542.46 g/mol
LogP3.78
Rot. Bonds10

About 1-[2-(diethylamino)-2-phenylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(diethylamino)-2-phenylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111010736) has the molecular formula C23H35IN4O3 and a molecular weight of 542.46 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-phenylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111010736
Molecular FormulaC23H35IN4O3
Molecular Weight542.46 g/mol
Exact Mass542.18
IUPAC Name1-[2-(diethylamino)-2-phenylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)C(CN/C(=N\C)NCc1cc(OC)c(O)c(OC)c1)c1ccccc1.I
InChIInChI=1S/C23H34N4O3.HI/c1-6-27(7-2)19(18-11-9-8-10-12-18)16-26-23(24-3)25-15-17-13-20(29-4)22(28)21(14-17)30-5;/h8-14,19,28H,6-7,15-16H2,1-5H3,(H2,24,25,26);1H
InChIKeyMNISNOTXWGSSCI-UHFFFAOYSA-N
XLogP3.78
TPSA78.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.46
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111010947
1-[2-(diethylamino)-2-phenylethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111010934
1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199884
3-[[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111010782
2-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111010671
1-[2-(diethylamino)-2-phenylethyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 111010920
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111011070
1-[2-(diethylamino)-2-phenylethyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111010725
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377882
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-prop-2-enylguanidine
CID 110981969
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939983
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111011168

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111010736) is 1-[2-(diethylamino)-2-phenylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylamino)-2-phenylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylamino)-2-phenylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is CCN(CC)C(CN/C(=N\C)NCc1cc(OC)c(O)c(OC)c1)c1ccccc1.I.
What is the InChIKey of 1-[2-(diethylamino)-2-phenylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is MNISNOTXWGSSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3.HI/c1-6-27(7-2)19(18-11-9-8-10-12-18)16-26-23(24-3)25-15-17-13-20(29-4)22(28)21(14-17)30-5;/h8-14,19,28H,6-7,15-16H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(diethylamino)-2-phenylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(diethylamino)-2-phenylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 542.46 g/mol, XLogP of 3.78, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-phenylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111010736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).