1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide

C21H30IN3O3 — CID 111296350

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC)cc1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C21H29N3O3.HI/c1-22-21(23-13-12-16-6-9-18(25-3)10-7-16)24(2)15-17-8-11-19(26-4)14-20(17)27-5;/h6-11,14H,12-13,15H2,1-5H3,(H,22,23);1H
InChIKeyDVYIGVRJCIIDSG-UHFFFAOYSA-N
MW499.39 g/mol
LogP3.58
Rot. Bonds8

About 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide

1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111296350) has the molecular formula C21H30IN3O3 and a molecular weight of 499.39 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111296350
Molecular FormulaC21H30IN3O3
Molecular Weight499.39 g/mol
Exact Mass499.13
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC)cc1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C21H29N3O3.HI/c1-22-21(23-13-12-16-6-9-18(25-3)10-7-16)24(2)15-17-8-11-19(26-4)14-20(17)27-5;/h6-11,14H,12-13,15H2,1-5H3,(H,22,23);1H
InChIKeyDVYIGVRJCIIDSG-UHFFFAOYSA-N
XLogP3.58
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
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-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-1,2-dimethylguanidine
CID 111296769
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111297099
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-1,2-dimethylguanidine
CID 111297477
1-[(2,4-dimethoxyphenyl)methyl]-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine;hydroiodide
CID 111296428
1-[(2,4-dimethoxyphenyl)methyl]-3-(2-ethoxyethyl)-1,2-dimethylguanidine;hydroiodide
CID 111296474
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296288
2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111296736
1-benzyl-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 110951173
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111296749
1-[(2,4-dimethoxyphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine
CID 111296037
3-(3-butoxypropyl)-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111296357
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethylguanidine
CID 111297395

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide (CID 111296350) is 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCCc1ccc(OC)cc1)N(C)Cc1ccc(OC)cc1OC.I.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is DVYIGVRJCIIDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.HI/c1-22-21(23-13-12-16-6-9-18(25-3)10-7-16)24(2)15-17-8-11-19(26-4)14-20(17)27-5;/h6-11,14H,12-13,15H2,1-5H3,(H,22,23);1H.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide?
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 499.39 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111296350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).