1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine

C19H24N4O3 — CID 111275259

IUPAC1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
SMILESCCOc1ccc(CN(C)/C(=N\C)NCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H24N4O3/c1-4-26-18-10-8-15(9-11-18)14-22(3)19(20-2)21-13-16-6-5-7-17(12-16)23(24)25/h5-12H,4,13-14H2,1-3H3,(H,20,21)
InChIKeyFHYPLYXSZNVCDV-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.20
Rot. Bonds7

About 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine

1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine (PubChem CID 111275259) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
PubChem CID111275259
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
SMILESCCOc1ccc(CN(C)/C(=N\C)NCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H24N4O3/c1-4-26-18-10-8-15(9-11-18)14-22(3)19(20-2)21-13-16-6-5-7-17(12-16)23(24)25/h5-12H,4,13-14H2,1-3H3,(H,20,21)
InChIKeyFHYPLYXSZNVCDV-UHFFFAOYSA-N
XLogP3.20
TPSA80.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111275359
1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111367855
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111282110
2-(dimethylamino)-N-[3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111274933
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111287208
1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111363222
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
CID 111271565
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111275088
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111275486
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111275452
3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111274721

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine (CID 111275259) is 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine is CCOc1ccc(CN(C)/C(=N\C)NCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is FHYPLYXSZNVCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-4-26-18-10-8-15(9-11-18)14-22(3)19(20-2)21-13-16-6-5-7-17(12-16)23(24)25/h5-12H,4,13-14H2,1-3H3,(H,20,21).
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine?
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine has a molecular weight of 356.43 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111275259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).