2-[4-(diethylamino)butyl]-1-prop-2-enylguanidine

C12H26N4 — CID 136700136

IUPAC2-[4-(diethylamino)butyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/CCCCN(CC)CC
InChIInChI=1S/C12H26N4/c1-4-9-14-12(13)15-10-7-8-11-16(5-2)6-3/h4H,1,5-11H2,2-3H3,(H3,13,14,15)
InChIKeyWAJZQIBHCKBYDH-UHFFFAOYSA-N
MW226.37 g/mol
LogP1.20
Rot. Bonds9

About 2-[4-(diethylamino)butyl]-1-prop-2-enylguanidine

2-[4-(diethylamino)butyl]-1-prop-2-enylguanidine (PubChem CID 136700136) has the molecular formula C12H26N4 and a molecular weight of 226.37 g/mol. Its IUPAC name is 2-[4-(diethylamino)butyl]-1-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[4-(diethylamino)butyl]-1-prop-2-enylguanidine
PubChem CID136700136
Molecular FormulaC12H26N4
Molecular Weight226.37 g/mol
Exact Mass226.22
IUPAC Name2-[4-(diethylamino)butyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/CCCCN(CC)CC
InChIInChI=1S/C12H26N4/c1-4-9-14-12(13)15-10-7-8-11-16(5-2)6-3/h4H,1,5-11H2,2-3H3,(H3,13,14,15)
InChIKeyWAJZQIBHCKBYDH-UHFFFAOYSA-N
XLogP1.20
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 51.20
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

2-[4-(diethylamino)butyl]-1-ethyl-3-prop-2-enylguanidine
CID 136925526
2-[3-[ethyl(methylsulfonyl)amino]propyl]-1-prop-2-enylguanidine
CID 136700148
2-[4-(diethylamino)butyl]-1-propan-2-ylguanidine;hydroiodide
CID 111059974
2-butyl-1-[2-(diethylamino)ethyl]guanidine
CID 111022666
[[N'-[3-(diethylamino)propyl]carbamimidoyl]amino]-hydroxy-oxoazanium
CID 6332029
N'-[3-(diethylamino)propyl]-N-[N'-[3-(diethylamino)propyl]carbamimidoyl]-2-methylpropanimidamide
CID 166723390
2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111059979
2-[4-(diethylamino)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111059984
1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111025406
2-[3-(diethylamino)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111025347
2-(2-tert-butylsulfonylethyl)-1-prop-2-enylguanidine
CID 136703895
1-[3-(diethylamino)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111025405

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)butyl]-1-prop-2-enylguanidine?
The IUPAC name of 2-[4-(diethylamino)butyl]-1-prop-2-enylguanidine (CID 136700136) is 2-[4-(diethylamino)butyl]-1-prop-2-enylguanidine.
What is the SMILES notation for 2-[4-(diethylamino)butyl]-1-prop-2-enylguanidine?
The canonical SMILES for 2-[4-(diethylamino)butyl]-1-prop-2-enylguanidine is C=CCN/C(N)=N/CCCCN(CC)CC.
What is the InChIKey of 2-[4-(diethylamino)butyl]-1-prop-2-enylguanidine?
The InChIKey is WAJZQIBHCKBYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4/c1-4-9-14-12(13)15-10-7-8-11-16(5-2)6-3/h4H,1,5-11H2,2-3H3,(H3,13,14,15).
What are the key properties of 2-[4-(diethylamino)butyl]-1-prop-2-enylguanidine?
2-[4-(diethylamino)butyl]-1-prop-2-enylguanidine has a molecular weight of 226.37 g/mol, XLogP of 1.20, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)butyl]-1-prop-2-enylguanidine is sourced from PubChem (CID 136700136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).