1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine

C15H24N4O3 — CID 111224265

IUPAC1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NCCCOCC
InChIInChI=1S/C15H24N4O3/c1-3-16-15(17-9-6-10-22-4-2)18-12-13-7-5-8-14(11-13)19(20)21/h5,7-8,11H,3-4,6,9-10,12H2,1-2H3,(H2,16,17,18)
InChIKeyQMDBDEJMIUSSHG-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.08
Rot. Bonds9

About 1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine

1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine (PubChem CID 111224265) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
PubChem CID111224265
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NCCCOCC
InChIInChI=1S/C15H24N4O3/c1-3-16-15(17-9-6-10-22-4-2)18-12-13-7-5-8-14(11-13)19(20)21/h5,7-8,11H,3-4,6,9-10,12H2,1-2H3,(H2,16,17,18)
InChIKeyQMDBDEJMIUSSHG-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'}

Analyze 1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-(4-methylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111942448
1-ethyl-2-[(3-nitrophenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646829
1-ethyl-2-[(3-nitrophenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403732
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111226947
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111944647
2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222219
1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111877271
2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111222218
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111221751
1-(3-ethoxypropyl)-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111222951
3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111222028
1-[(2-ethoxyphenyl)methyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111880721

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine (CID 111224265) is 1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine is CCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NCCCOCC.
What is the InChIKey of 1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is QMDBDEJMIUSSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-3-16-15(17-9-6-10-22-4-2)18-12-13-7-5-8-14(11-13)19(20)21/h5,7-8,11H,3-4,6,9-10,12H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine?
1-(3-ethoxypropyl)-3-ethyl-2-[(3-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-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111224265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).