1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine

C18H20N4O4 — CID 111367855

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCc1cccc([N+](=O)[O-])c1)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N4O4/c1-19-18(20-10-13-4-3-5-15(8-13)22(23)24)21(2)11-14-6-7-16-17(9-14)26-12-25-16/h3-9H,10-12H2,1-2H3,(H,19,20)
InChIKeyGMRZNKHWDLCKQR-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.53
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine

1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine (PubChem CID 111367855) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
PubChem CID111367855
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCc1cccc([N+](=O)[O-])c1)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N4O4/c1-19-18(20-10-13-4-3-5-15(8-13)22(23)24)21(2)11-14-6-7-16-17(9-14)26-12-25-16/h3-9H,10-12H2,1-2H3,(H,19,20)
InChIKeyGMRZNKHWDLCKQR-UHFFFAOYSA-N
XLogP2.53
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111285901
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea
CID 86855236
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111275259
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111287208
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111282110
1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111363222
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-hydroxyphenyl)ethyl]-1,2-dimethylguanidine
CID 119133214
2-[[N-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 119133242
3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine
CID 111159976
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-nitrophenyl)acetamide
CID 86060341
1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111517857
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111844259

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine (CID 111367855) is 1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine is C/N=C(\NCc1cccc([N+](=O)[O-])c1)N(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is GMRZNKHWDLCKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-19-18(20-10-13-4-3-5-15(8-13)22(23)24)21(2)11-14-6-7-16-17(9-14)26-12-25-16/h3-9H,10-12H2,1-2H3,(H,19,20).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine?
1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine has a molecular weight of 356.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111367855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).