1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide

C22H30IN3O5 — CID 111367926

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)N(C)Cc1ccc2c(c1)OCO2.I
InChIInChI=1S/C22H29N3O5.HI/c1-4-23-22(25(2)14-17-6-8-19-21(12-17)30-15-29-19)24-13-16-5-7-18(28-10-9-26)20(11-16)27-3;/h5-8,11-12,26H,4,9-10,13-15H2,1-3H3,(H,23,24);1H
InChIKeyHZAYAMYTJSESRW-UHFFFAOYSA-N
MW543.40 g/mol
LogP3.01
Rot. Bonds9

About 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide

1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide (PubChem CID 111367926) has the molecular formula C22H30IN3O5 and a molecular weight of 543.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide
PubChem CID111367926
Molecular FormulaC22H30IN3O5
Molecular Weight543.40 g/mol
Exact Mass543.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)N(C)Cc1ccc2c(c1)OCO2.I
InChIInChI=1S/C22H29N3O5.HI/c1-4-23-22(25(2)14-17-6-8-19-21(12-17)30-15-29-19)24-13-16-5-7-18(28-10-9-26)20(11-16)27-3;/h5-8,11-12,26H,4,9-10,13-15H2,1-3H3,(H,23,24);1H
InChIKeyHZAYAMYTJSESRW-UHFFFAOYSA-N
XLogP3.01
TPSA84.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine
CID 111274673
3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286615
3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299611
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide
CID 111287756
3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111419554
2-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1,1-dimethylguanidine;hydroiodide
CID 111845964
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine
CID 111308092
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111845564
2-[4-[[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 111305727
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(4-hydroxyphenyl)methyl]-1-methylguanidine
CID 111366897
1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111844658
N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]pyrrolidine-1-carboximidamide
CID 110956244

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide (CID 111367926) is 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCCO)c(OC)c1)N(C)Cc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide?
The InChIKey is HZAYAMYTJSESRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5.HI/c1-4-23-22(25(2)14-17-6-8-19-21(12-17)30-15-29-19)24-13-16-5-7-18(28-10-9-26)20(11-16)27-3;/h5-8,11-12,26H,4,9-10,13-15H2,1-3H3,(H,23,24);1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide?
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide has a molecular weight of 543.40 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111367926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).