1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide

C21H29IN4O3 — CID 111380933

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCc1ccc(NCCOC)cc1.I
InChIInChI=1S/C21H28N4O3.HI/c1-22-21(24-10-9-16-5-8-19-20(13-16)28-15-27-19)25-14-17-3-6-18(7-4-17)23-11-12-26-2;/h3-8,13,23H,9-12,14-15H2,1-2H3,(H2,22,24,25);1H
InChIKeyGPWOWVGSHOMAPQ-UHFFFAOYSA-N
MW512.39 g/mol
LogP3.00
Rot. Bonds9

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111380933) has the molecular formula C21H29IN4O3 and a molecular weight of 512.39 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111380933
Molecular FormulaC21H29IN4O3
Molecular Weight512.39 g/mol
Exact Mass512.13
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCc1ccc(NCCOC)cc1.I
InChIInChI=1S/C21H28N4O3.HI/c1-22-21(24-10-9-16-5-8-19-20(13-16)28-15-27-19)25-14-17-3-6-18(7-4-17)23-11-12-26-2;/h3-8,13,23H,9-12,14-15H2,1-2H3,(H2,22,24,25);1H
InChIKeyGPWOWVGSHOMAPQ-UHFFFAOYSA-N
XLogP3.00
TPSA76.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.39
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
CID 111380934
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941409
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-chloro-4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111380016
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111589419
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214767
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine
CID 111380469
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111381094
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224355
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589420

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111380933) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccc2c(c1)OCO2)NCc1ccc(NCCOC)cc1.I.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is GPWOWVGSHOMAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3.HI/c1-22-21(24-10-9-16-5-8-19-20(13-16)28-15-27-19)25-14-17-3-6-18(7-4-17)23-11-12-26-2;/h3-8,13,23H,9-12,14-15H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 512.39 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111380933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).