2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C18H21IN4O4 — CID 111845196

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C18H20N4O4.HI/c1-2-19-18(20-10-13-3-6-15(7-4-13)22(23)24)21-11-14-5-8-16-17(9-14)26-12-25-16;/h3-9H,2,10-12H2,1H3,(H2,19,20,21);1H
InChIKeyJQAURZRVXZJIDC-UHFFFAOYSA-N
MW484.29 g/mol
LogP3.20
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111845196) has the molecular formula C18H21IN4O4 and a molecular weight of 484.29 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111845196
Molecular FormulaC18H21IN4O4
Molecular Weight484.29 g/mol
Exact Mass484.06
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C18H20N4O4.HI/c1-2-19-18(20-10-13-3-6-15(7-4-13)22(23)24)21-11-14-5-8-16-17(9-14)26-12-25-16;/h3-9H,2,10-12H2,1H3,(H2,19,20,21);1H
InChIKeyJQAURZRVXZJIDC-UHFFFAOYSA-N
XLogP3.20
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.29
LogP ≤ 53.20
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111844440
4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]benzamide
CID 111845981
N-[4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 111845591
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111843377
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111845776
N-[4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111843880
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
1-[4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111845170
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111844804
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 116511200
3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-benzylpropanamide
CID 111846347
1-(1,3-benzodioxol-5-ylmethyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111845184

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111845196) is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccc([N+](=O)[O-])cc1.I.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is JQAURZRVXZJIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4.HI/c1-2-19-18(20-10-13-3-6-15(7-4-13)22(23)24)21-11-14-5-8-16-17(9-14)26-12-25-16;/h3-9H,2,10-12H2,1H3,(H2,19,20,21);1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 484.29 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111845196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).