1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide

C21H30IN3O3 — CID 111249326

IUPAC1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCc1cc(OC)ccc1OC.I
InChIInChI=1S/C21H29N3O3.HI/c1-5-22-21(24-15-16-7-6-8-18(13-16)25-2)23-12-11-17-14-19(26-3)9-10-20(17)27-4;/h6-10,13-14H,5,11-12,15H2,1-4H3,(H2,22,23,24);1H
InChIKeyGYNMPAIXBFNIEP-UHFFFAOYSA-N
MW499.39 g/mol
LogP3.63
Rot. Bonds9

About 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide

1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111249326) has the molecular formula C21H30IN3O3 and a molecular weight of 499.39 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111249326
Molecular FormulaC21H30IN3O3
Molecular Weight499.39 g/mol
Exact Mass499.13
IUPAC Name1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCc1cc(OC)ccc1OC.I
InChIInChI=1S/C21H29N3O3.HI/c1-5-22-21(24-15-16-7-6-8-18(13-16)25-2)23-12-11-17-14-19(26-3)9-10-20(17)27-4;/h6-10,13-14H,5,11-12,15H2,1-4H3,(H2,22,23,24);1H
InChIKeyGYNMPAIXBFNIEP-UHFFFAOYSA-N
XLogP3.63
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 53.63
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-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111965619
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111877770
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937359
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339124
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111217562
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111213714
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111389696
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 75420924
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170817
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110977290

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111249326) is 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1)NCCc1cc(OC)ccc1OC.I.
What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is GYNMPAIXBFNIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.HI/c1-5-22-21(24-15-16-7-6-8-18(13-16)25-2)23-12-11-17-14-19(26-3)9-10-20(17)27-4;/h6-10,13-14H,5,11-12,15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 499.39 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111249326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).