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

C17H28N4O3 — CID 111716852

IUPAC1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
SMILESCCOC(CCN/C(=N\C)NCc1ccccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C17H28N4O3/c1-5-24-16(13(2)3)10-11-19-17(18-4)20-12-14-8-6-7-9-15(14)21(22)23/h6-9,13,16H,5,10-12H2,1-4H3,(H2,18,19,20)
InChIKeyOFGBPVDZXPTPAD-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.71
Rot. Bonds9

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

1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine (PubChem CID 111716852) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
PubChem CID111716852
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
SMILESCCOC(CCN/C(=N\C)NCc1ccccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C17H28N4O3/c1-5-24-16(13(2)3)10-11-19-17(18-4)20-12-14-8-6-7-9-15(14)21(22)23/h6-9,13,16H,5,10-12H2,1-4H3,(H2,18,19,20)
InChIKeyOFGBPVDZXPTPAD-UHFFFAOYSA-N
XLogP2.71
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
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'}

Analyze 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-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-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111716890
1-(2-ethoxyethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111894559
2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227368
1-(3-ethoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111223882
1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111943881
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine
CID 111401931
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 111716884
1-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 110975271
1-(2-ethylbutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111890581
1-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111240039
2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199548
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111718709

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine (CID 111716852) is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine is CCOC(CCN/C(=N\C)NCc1ccccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is OFGBPVDZXPTPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-5-24-16(13(2)3)10-11-19-17(18-4)20-12-14-8-6-7-9-15(14)21(22)23/h6-9,13,16H,5,10-12H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine?
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine has a molecular weight of 336.44 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111716852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).