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

C16H26N4O2 — CID 111161119

IUPAC1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine
SMILESCCCCCCN/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCC
InChIInChI=1S/C16H26N4O2/c1-3-5-6-7-12-18-16(17-4-2)19-13-14-8-10-15(11-9-14)20(21)22/h8-11H,3-7,12-13H2,1-2H3,(H2,17,18,19)
InChIKeyHOPJDIYHFSNCEM-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.23
Rot. Bonds9

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

1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111161119) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine
PubChem CID111161119
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine
SMILESCCCCCCN/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCC
InChIInChI=1S/C16H26N4O2/c1-3-5-6-7-12-18-16(17-4-2)19-13-14-8-10-15(11-9-14)20(21)22/h8-11H,3-7,12-13H2,1-2H3,(H2,17,18,19)
InChIKeyHOPJDIYHFSNCEM-UHFFFAOYSA-N
XLogP3.23
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111161118
1-ethyl-2-[(4-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199945
2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide
CID 111064821
1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
CID 110966020
1-ethyl-3-hexyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111160876
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111226947
1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110966019
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide
CID 111128660
1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
CID 111124949
1-ethyl-2-[(4-nitrophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146883
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111160762
1-butyl-3-cyclopentyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110991420

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine (CID 111161119) is 1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine is CCCCCCN/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCC.
What is the InChIKey of 1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is HOPJDIYHFSNCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-3-5-6-7-12-18-16(17-4-2)19-13-14-8-10-15(11-9-14)20(21)22/h8-11H,3-7,12-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine?
1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 306.41 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111161119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).