2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine

C12H25N3 — CID 111587885

IUPAC2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine
SMILESC/C=C/CCN/C(=N/CCCC)NCC
InChIInChI=1S/C12H25N3/c1-4-7-9-11-15-12(13-6-3)14-10-8-5-2/h4,7H,5-6,8-11H2,1-3H3,(H2,13,14,15)/b7-4+
InChIKeyHAUBOLKMCGAJDL-QPJJXVBHSA-N
MW211.35 g/mol
LogP2.31
Rot. Bonds7

About 2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine

2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine (PubChem CID 111587885) has the molecular formula C12H25N3 and a molecular weight of 211.35 g/mol. Its IUPAC name is 2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine.

Molecular Properties

Compound Name2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine
PubChem CID111587885
Molecular FormulaC12H25N3
Molecular Weight211.35 g/mol
Exact Mass211.20
IUPAC Name2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine
SMILESC/C=C/CCN/C(=N/CCCC)NCC
InChIInChI=1S/C12H25N3/c1-4-7-9-11-15-12(13-6-3)14-10-8-5-2/h4,7H,5-6,8-11H2,1-3H3,(H2,13,14,15)/b7-4+
InChIKeyHAUBOLKMCGAJDL-QPJJXVBHSA-N
XLogP2.31
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine?
The IUPAC name of 2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine (CID 111587885) is 2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine.
What is the SMILES notation for 2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine?
The canonical SMILES for 2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine is C/C=C/CCN/C(=N/CCCC)NCC.
What is the InChIKey of 2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine?
The InChIKey is HAUBOLKMCGAJDL-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H25N3/c1-4-7-9-11-15-12(13-6-3)14-10-8-5-2/h4,7H,5-6,8-11H2,1-3H3,(H2,13,14,15)/b7-4+.
What are the key properties of 2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine?
2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine has a molecular weight of 211.35 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-ethyl-3-[(E)-pent-3-enyl]guanidine is sourced from PubChem (CID 111587885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).