2-benzyl-1,1-dimethyl-3-pent-3-enylguanidine

C15H23N3 — CID 111587965

IUPAC2-benzyl-1,1-dimethyl-3-pent-3-enylguanidine
SMILESCC=CCCN/C(=N/Cc1ccccc1)N(C)C
InChIInChI=1S/C15H23N3/c1-4-5-9-12-16-15(18(2)3)17-13-14-10-7-6-8-11-14/h4-8,10-11H,9,12-13H2,1-3H3,(H,16,17)
InChIKeySTERARJEPSFNIC-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.66
Rot. Bonds5

About 2-benzyl-1,1-dimethyl-3-pent-3-enylguanidine

2-benzyl-1,1-dimethyl-3-pent-3-enylguanidine (PubChem CID 111587965) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-pent-3-enylguanidine.

Molecular Properties

Compound Name2-benzyl-1,1-dimethyl-3-pent-3-enylguanidine
PubChem CID111587965
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name2-benzyl-1,1-dimethyl-3-pent-3-enylguanidine
SMILESCC=CCCN/C(=N/Cc1ccccc1)N(C)C
InChIInChI=1S/C15H23N3/c1-4-5-9-12-16-15(18(2)3)17-13-14-10-7-6-8-11-14/h4-8,10-11H,9,12-13H2,1-3H3,(H,16,17)
InChIKeySTERARJEPSFNIC-UHFFFAOYSA-N
XLogP2.66
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063956
2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine
CID 111492828
2-benzyl-3-[4-(diethylamino)butyl]-1,1-dimethylguanidine
CID 111060043
2-benzyl-3-[2-[ethyl(propyl)amino]ethyl]-1,1-dimethylguanidine
CID 111600570
propan-2-yl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate
CID 111037142
2-benzyl-1,1-dimethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111074992
2-benzyl-1,1-dimethyl-3-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032058
2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine
CID 111093695
2-benzyl-1,1-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111031866
2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide
CID 111757669

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dimethyl-3-pent-3-enylguanidine?
The IUPAC name of 2-benzyl-1,1-dimethyl-3-pent-3-enylguanidine (CID 111587965) is 2-benzyl-1,1-dimethyl-3-pent-3-enylguanidine.
What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-pent-3-enylguanidine?
The canonical SMILES for 2-benzyl-1,1-dimethyl-3-pent-3-enylguanidine is CC=CCCN/C(=N/Cc1ccccc1)N(C)C.
What is the InChIKey of 2-benzyl-1,1-dimethyl-3-pent-3-enylguanidine?
The InChIKey is STERARJEPSFNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3/c1-4-5-9-12-16-15(18(2)3)17-13-14-10-7-6-8-11-14/h4-8,10-11H,9,12-13H2,1-3H3,(H,16,17).
What are the key properties of 2-benzyl-1,1-dimethyl-3-pent-3-enylguanidine?
2-benzyl-1,1-dimethyl-3-pent-3-enylguanidine has a molecular weight of 245.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dimethyl-3-pent-3-enylguanidine is sourced from PubChem (CID 111587965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).