2-methyl-1-[4-(4-nitrophenyl)butyl]-3-prop-2-enylguanidine

C15H22N4O2 — CID 111759371

IUPAC2-methyl-1-[4-(4-nitrophenyl)butyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H22N4O2/c1-3-11-17-15(16-2)18-12-5-4-6-13-7-9-14(10-8-13)19(20)21/h3,7-10H,1,4-6,11-12H2,2H3,(H2,16,17,18)
InChIKeyBMQFJRYFLZPURA-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.27
Rot. Bonds8

About 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-prop-2-enylguanidine

2-methyl-1-[4-(4-nitrophenyl)butyl]-3-prop-2-enylguanidine (PubChem CID 111759371) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-methyl-1-[4-(4-nitrophenyl)butyl]-3-prop-2-enylguanidine
PubChem CID111759371
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name2-methyl-1-[4-(4-nitrophenyl)butyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H22N4O2/c1-3-11-17-15(16-2)18-12-5-4-6-13-7-9-14(10-8-13)19(20)21/h3,7-10H,1,4-6,11-12H2,2H3,(H2,16,17,18)
InChIKeyBMQFJRYFLZPURA-UHFFFAOYSA-N
XLogP2.27
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.27
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[4-(4-nitrophenyl)butyl]-3-propylguanidine
CID 111763509
2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981678
2-methyl-1-[4-(4-nitrophenyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471467
1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111764690
1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111763894
N'-methyl-N-[4-(4-nitrophenyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111444456
1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 110941214
2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981698
1-(3-methylbutan-2-yl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111001810
1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 111248787
1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495071
N-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-prop-2-enylguanidine?
The IUPAC name of 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-prop-2-enylguanidine (CID 111759371) is 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-prop-2-enylguanidine?
The canonical SMILES for 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCCCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-prop-2-enylguanidine?
The InChIKey is BMQFJRYFLZPURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-3-11-17-15(16-2)18-12-5-4-6-13-7-9-14(10-8-13)19(20)21/h3,7-10H,1,4-6,11-12H2,2H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-prop-2-enylguanidine?
2-methyl-1-[4-(4-nitrophenyl)butyl]-3-prop-2-enylguanidine has a molecular weight of 290.37 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 111759371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).