1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine;hydroiodide

C22H31IN4O3 — CID 111845668

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCCN(C)C)c1)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C22H30N4O3.HI/c1-4-23-22(25-15-18-8-9-20-21(13-18)29-16-28-20)24-14-17-6-5-7-19(12-17)27-11-10-26(2)3;/h5-9,12-13H,4,10-11,14-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyLCZBHFSYWCJCSV-UHFFFAOYSA-N
MW526.42 g/mol
LogP3.23
Rot. Bonds9

About 1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine;hydroiodide

1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111845668) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID111845668
Molecular FormulaC22H31IN4O3
Molecular Weight526.42 g/mol
Exact Mass526.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCCN(C)C)c1)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C22H30N4O3.HI/c1-4-23-22(25-15-18-8-9-20-21(13-18)29-16-28-20)24-14-17-6-5-7-19(12-17)27-11-10-26(2)3;/h5-9,12-13H,4,10-11,14-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyLCZBHFSYWCJCSV-UHFFFAOYSA-N
XLogP3.23
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1,3-benzodioxol-5-ylmethyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111845184
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine
CID 111249359
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111846149
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941260
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
CID 111264791
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249481
1-[(2,5-difluorophenyl)methyl]-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine
CID 111903571
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 111845933
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111843348
2-[3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111767551
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111844554
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642721

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine;hydroiodide (CID 111845668) is 1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCCN(C)C)c1)NCc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is LCZBHFSYWCJCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-4-23-22(25-15-18-8-9-20-21(13-18)29-16-28-20)24-14-17-6-5-7-19(12-17)27-11-10-26(2)3;/h5-9,12-13H,4,10-11,14-16H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine;hydroiodide?
1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111845668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).