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

C22H33IN4O2 — CID 111900122

IUPAC1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(C)c1)NCC(c1ccc(OC)c(OC)c1)N(C)C.I
InChIInChI=1S/C22H32N4O2.HI/c1-16-8-7-9-17(12-16)14-24-22(23-2)25-15-19(26(3)4)18-10-11-20(27-5)21(13-18)28-6;/h7-13,19H,14-15H2,1-6H3,(H2,23,24,25);1H
InChIKeyRYTJEUNHRAGPHB-UHFFFAOYSA-N
MW512.44 g/mol
LogP3.60
Rot. Bonds8

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

1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111900122) has the molecular formula C22H33IN4O2 and a molecular weight of 512.44 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111900122
Molecular FormulaC22H33IN4O2
Molecular Weight512.44 g/mol
Exact Mass512.16
IUPAC Name1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(C)c1)NCC(c1ccc(OC)c(OC)c1)N(C)C.I
InChIInChI=1S/C22H32N4O2.HI/c1-16-8-7-9-17(12-16)14-24-22(23-2)25-15-19(26(3)4)18-10-11-20(27-5)21(13-18)28-6;/h7-13,19H,14-15H2,1-6H3,(H2,23,24,25);1H
InChIKeyRYTJEUNHRAGPHB-UHFFFAOYSA-N
XLogP3.60
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 53.60
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)-2-(dimethylamino)ethyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901364
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250534
4-[[[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873590
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111755249
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225454
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111682593
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978522
1-(cyclopropylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111868191
1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111151731
1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111176579
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111126649
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111590004

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide (CID 111900122) is 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(C)c1)NCC(c1ccc(OC)c(OC)c1)N(C)C.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is RYTJEUNHRAGPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2.HI/c1-16-8-7-9-17(12-16)14-24-22(23-2)25-15-19(26(3)4)18-10-11-20(27-5)21(13-18)28-6;/h7-13,19H,14-15H2,1-6H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 3.60, 8 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)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111900122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).