2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[(E)-pent-3-enyl]guanidine

C16H34N4 — CID 111587845

IUPAC2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[(E)-pent-3-enyl]guanidine
SMILESC/C=C/CCN/C(=N/CCN(C(C)C)C(C)C)NCC
InChIInChI=1S/C16H34N4/c1-7-9-10-11-18-16(17-8-2)19-12-13-20(14(3)4)15(5)6/h7,9,14-15H,8,10-13H2,1-6H3,(H2,17,18,19)/b9-7+
InChIKeyAFTFNHQOOXJABL-VQHVLOKHSA-N
MW282.48 g/mol
LogP2.63
Rot. Bonds9

About 2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[(E)-pent-3-enyl]guanidine

2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[(E)-pent-3-enyl]guanidine (PubChem CID 111587845) has the molecular formula C16H34N4 and a molecular weight of 282.48 g/mol. Its IUPAC name is 2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[(E)-pent-3-enyl]guanidine.

Molecular Properties

Compound Name2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[(E)-pent-3-enyl]guanidine
PubChem CID111587845
Molecular FormulaC16H34N4
Molecular Weight282.48 g/mol
Exact Mass282.28
IUPAC Name2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[(E)-pent-3-enyl]guanidine
SMILESC/C=C/CCN/C(=N/CCN(C(C)C)C(C)C)NCC
InChIInChI=1S/C16H34N4/c1-7-9-10-11-18-16(17-8-2)19-12-13-20(14(3)4)15(5)6/h7,9,14-15H,8,10-13H2,1-6H3,(H2,17,18,19)/b9-7+
InChIKeyAFTFNHQOOXJABL-VQHVLOKHSA-N
XLogP2.63
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-ethyl-2-(2-methoxyethyl)-3-pent-3-enylguanidine
CID 111587817
methyl 3-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111248544
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111225396
1-amino-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
CID 104882910
1-[2-(diethylsulfamoyl)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
CID 111764143
1-(2-tert-butylsulfonylethyl)-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111573658
2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111247386
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
CID 111247659
1-[2-(2-butoxyethoxy)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111499432
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine
CID 111627076
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180508
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111248898

Frequently Asked Questions

What is the IUPAC name of 2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[(E)-pent-3-enyl]guanidine?
The IUPAC name of 2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[(E)-pent-3-enyl]guanidine (CID 111587845) is 2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[(E)-pent-3-enyl]guanidine.
What is the SMILES notation for 2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[(E)-pent-3-enyl]guanidine?
The canonical SMILES for 2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[(E)-pent-3-enyl]guanidine is C/C=C/CCN/C(=N/CCN(C(C)C)C(C)C)NCC.
What is the InChIKey of 2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[(E)-pent-3-enyl]guanidine?
The InChIKey is AFTFNHQOOXJABL-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H34N4/c1-7-9-10-11-18-16(17-8-2)19-12-13-20(14(3)4)15(5)6/h7,9,14-15H,8,10-13H2,1-6H3,(H2,17,18,19)/b9-7+.
What are the key properties of 2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[(E)-pent-3-enyl]guanidine?
2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[(E)-pent-3-enyl]guanidine has a molecular weight of 282.48 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[(E)-pent-3-enyl]guanidine is sourced from PubChem (CID 111587845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).