2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide

C22H33IN4O2 — CID 111879692

IUPAC2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCC(c1ccccc1)N(C)C.I
InChIInChI=1S/C22H32N4O2.HI/c1-6-23-22(24-15-18-12-13-19(27-4)14-21(18)28-5)25-16-20(26(2)3)17-10-8-7-9-11-17;/h7-14,20H,6,15-16H2,1-5H3,(H2,23,24,25);1H
InChIKeyUFQNRVODXDLUBQ-UHFFFAOYSA-N
MW512.44 g/mol
LogP3.68
Rot. Bonds9

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

2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111879692) has the molecular formula C22H33IN4O2 and a molecular weight of 512.44 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide
PubChem CID111879692
Molecular FormulaC22H33IN4O2
Molecular Weight512.44 g/mol
Exact Mass512.16
IUPAC Name2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCC(c1ccccc1)N(C)C.I
InChIInChI=1S/C22H32N4O2.HI/c1-6-23-22(24-15-18-12-13-19(27-4)14-21(18)28-5)25-16-20(26(2)3)17-10-8-7-9-11-17;/h7-14,20H,6,15-16H2,1-5H3,(H2,23,24,25);1H
InChIKeyUFQNRVODXDLUBQ-UHFFFAOYSA-N
XLogP3.68
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 53.68
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

2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111879154
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249591
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111011168
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111713277
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178403
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111878374
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 109409917
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111879914
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111558308
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111022150
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111878877
1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940904

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide (CID 111879692) is 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1OC)NCC(c1ccccc1)N(C)C.I.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is UFQNRVODXDLUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2.HI/c1-6-23-22(24-15-18-12-13-19(27-4)14-21(18)28-5)25-16-20(26(2)3)17-10-8-7-9-11-17;/h7-14,20H,6,15-16H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide?
2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-phenylethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111879692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).