1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine

C15H24N4O3 — CID 111943881

IUPAC1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
SMILESCCOCCCCN/C(=N\C)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H24N4O3/c1-3-22-11-7-6-10-17-15(16-2)18-12-13-8-4-5-9-14(13)19(20)21/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H2,16,17,18)
InChIKeyMGTPCNNWFUEDFL-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.08
Rot. Bonds9

About 1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine

1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine (PubChem CID 111943881) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
PubChem CID111943881
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
SMILESCCOCCCCN/C(=N\C)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H24N4O3/c1-3-22-11-7-6-10-17-15(16-2)18-12-13-8-4-5-9-14(13)19(20)21/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H2,16,17,18)
InChIKeyMGTPCNNWFUEDFL-UHFFFAOYSA-N
XLogP2.08
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111223882
1-(2-ethoxyethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111894559
1-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111240039
1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 110975271
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine
CID 111401931
1-(4-ethoxybutyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111850652
2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227368
1-(4-ethoxybutyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111944365
2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199548
1-(4-ethoxybutyl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111944645
1-(3-cyclopentylpropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111946377
N-(3-ethoxypropyl)-2-(2-nitrophenyl)acetamide
CID 2179209

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine (CID 111943881) is 1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine is CCOCCCCN/C(=N\C)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is MGTPCNNWFUEDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-3-22-11-7-6-10-17-15(16-2)18-12-13-8-4-5-9-14(13)19(20)21/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine has a molecular weight of 308.38 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111943881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).