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

C16H26N4O2 — CID 111195840

IUPAC1-heptan-2-yl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
SMILESCCCCCC(C)N/C(=N\C)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H26N4O2/c1-4-5-6-7-13(2)19-16(17-3)18-12-14-8-10-15(11-9-14)20(21)22/h8-11,13H,4-7,12H2,1-3H3,(H2,17,18,19)
InChIKeyOZPMXBQQTRHHKY-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.23
Rot. Bonds8

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

1-heptan-2-yl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111195840) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-heptan-2-yl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-heptan-2-yl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
PubChem CID111195840
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name1-heptan-2-yl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
SMILESCCCCCC(C)N/C(=N\C)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H26N4O2/c1-4-5-6-7-13(2)19-16(17-3)18-12-14-8-10-15(11-9-14)20(21)22/h8-11,13H,4-7,12H2,1-3H3,(H2,17,18,19)
InChIKeyOZPMXBQQTRHHKY-UHFFFAOYSA-N
XLogP3.23
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
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-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111194837
1-heptan-2-yl-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111195054
1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195191
1-(3-butoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111240543
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111793301
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111233126
1-heptan-2-yl-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111195588
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine
CID 111212953
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111248564
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide
CID 111967122
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195057
1-heptan-2-yl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111793318

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-heptan-2-yl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine (CID 111195840) is 1-heptan-2-yl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-heptan-2-yl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-heptan-2-yl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine is CCCCCC(C)N/C(=N\C)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-heptan-2-yl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is OZPMXBQQTRHHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-4-5-6-7-13(2)19-16(17-3)18-12-14-8-10-15(11-9-14)20(21)22/h8-11,13H,4-7,12H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-heptan-2-yl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine?
1-heptan-2-yl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 306.41 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111195840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).