2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-prop-2-enylguanidine

C17H28N4 — CID 111779424

IUPAC2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CC(C)N(C)Cc1ccccc1)NCC
InChIInChI=1S/C17H28N4/c1-5-12-19-17(18-6-2)20-13-15(3)21(4)14-16-10-8-7-9-11-16/h5,7-11,15H,1,6,12-14H2,2-4H3,(H2,18,19,20)
InChIKeyCRUGIKNBRHIIGO-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.25
Rot. Bonds8

About 2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-prop-2-enylguanidine

2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-prop-2-enylguanidine (PubChem CID 111779424) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-prop-2-enylguanidine
PubChem CID111779424
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CC(C)N(C)Cc1ccccc1)NCC
InChIInChI=1S/C17H28N4/c1-5-12-19-17(18-6-2)20-13-15(3)21(4)14-16-10-8-7-9-11-16/h5,7-11,15H,1,6,12-14H2,2-4H3,(H2,18,19,20)
InChIKeyCRUGIKNBRHIIGO-UHFFFAOYSA-N
XLogP2.25
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-prop-2-enylguanidine
CID 136926221
2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110981952
2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111779079
2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111785729
2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979312
2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111781183
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-prop-2-enylguanidine
CID 110981907
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110981906
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111989008
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine
CID 111548611
N-[2-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111719165
2-[2-(dimethylamino)-3-phenylpropyl]-1,3-diethylguanidine
CID 110924766

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-prop-2-enylguanidine?
The IUPAC name of 2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-prop-2-enylguanidine (CID 111779424) is 2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-prop-2-enylguanidine.
What is the SMILES notation for 2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-prop-2-enylguanidine?
The canonical SMILES for 2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-prop-2-enylguanidine is C=CCN/C(=N/CC(C)N(C)Cc1ccccc1)NCC.
What is the InChIKey of 2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-prop-2-enylguanidine?
The InChIKey is CRUGIKNBRHIIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-5-12-19-17(18-6-2)20-13-15(3)21(4)14-16-10-8-7-9-11-16/h5,7-11,15H,1,6,12-14H2,2-4H3,(H2,18,19,20).
What are the key properties of 2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-prop-2-enylguanidine?
2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-prop-2-enylguanidine has a molecular weight of 288.44 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-prop-2-enylguanidine is sourced from PubChem (CID 111779424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).