1-butyl-3-ethyl-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C15H25IN4O2 — CID 111158800

IUPAC1-butyl-3-ethyl-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCC.I
InChIInChI=1S/C15H24N4O2.HI/c1-4-6-11-18(3)15(16-5-2)17-12-13-7-9-14(10-8-13)19(20)21;/h7-10H,4-6,11-12H2,1-3H3,(H,16,17);1H
InChIKeyADBCLKZXMUFMOO-UHFFFAOYSA-N
MW420.30 g/mol
LogP3.41
Rot. Bonds7

About 1-butyl-3-ethyl-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

1-butyl-3-ethyl-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111158800) has the molecular formula C15H25IN4O2 and a molecular weight of 420.30 g/mol. Its IUPAC name is 1-butyl-3-ethyl-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111158800
Molecular FormulaC15H25IN4O2
Molecular Weight420.30 g/mol
Exact Mass420.10
IUPAC Name1-butyl-3-ethyl-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCC.I
InChIInChI=1S/C15H24N4O2.HI/c1-4-6-11-18(3)15(16-5-2)17-12-13-7-9-14(10-8-13)19(20)21;/h7-10H,4-6,11-12H2,1-3H3,(H,16,17);1H
InChIKeyADBCLKZXMUFMOO-UHFFFAOYSA-N
XLogP3.41
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111158044
1-butyl-3-ethyl-1-methyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111158709
1-butyl-2-[(4-cyanophenyl)methyl]-3-ethyl-1-methylguanidine
CID 111159501
N-tert-butyl-2-[[N-butyl-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111378659
1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111161118
1-butyl-2-[(3-cyanophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111160353
1-[4-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111159827
1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111161119
1-butyl-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111159082
3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111158189
2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide
CID 111064821
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111241741

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111158800) is 1-butyl-3-ethyl-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is CCCCN(C)/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is ADBCLKZXMUFMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2.HI/c1-4-6-11-18(3)15(16-5-2)17-12-13-7-9-14(10-8-13)19(20)21;/h7-10H,4-6,11-12H2,1-3H3,(H,16,17);1H.
What are the key properties of 1-butyl-3-ethyl-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
1-butyl-3-ethyl-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 420.30 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111158800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).