3-[(Z)-but-2-enylidene]-1-ethyl-1,2-dimethylguanidine

C9H17N3 — CID 123155667

IUPAC3-[(Z)-but-2-enylidene]-1-ethyl-1,2-dimethylguanidine
SMILESC/C=C\C=N/C(=N\C)N(C)CC
InChIInChI=1S/C9H17N3/c1-5-7-8-11-9(10-3)12(4)6-2/h5,7-8H,6H2,1-4H3/b7-5-,10-9+,11-8?
InChIKeyFRHIWHMZVQEPOW-NKDWOPAZSA-N
MW167.26 g/mol
LogP1.57
Rot. Bonds2

About 3-[(Z)-but-2-enylidene]-1-ethyl-1,2-dimethylguanidine

3-[(Z)-but-2-enylidene]-1-ethyl-1,2-dimethylguanidine (PubChem CID 123155667) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 3-[(Z)-but-2-enylidene]-1-ethyl-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[(Z)-but-2-enylidene]-1-ethyl-1,2-dimethylguanidine
PubChem CID123155667
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name3-[(Z)-but-2-enylidene]-1-ethyl-1,2-dimethylguanidine
SMILESC/C=C\C=N/C(=N\C)N(C)CC
InChIInChI=1S/C9H17N3/c1-5-7-8-11-9(10-3)12(4)6-2/h5,7-8H,6H2,1-4H3/b7-5-,10-9+,11-8?
InChIKeyFRHIWHMZVQEPOW-NKDWOPAZSA-N
XLogP1.57
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-but-2-enylidene]-1-ethyl-1,2-dimethylguanidine?
The IUPAC name of 3-[(Z)-but-2-enylidene]-1-ethyl-1,2-dimethylguanidine (CID 123155667) is 3-[(Z)-but-2-enylidene]-1-ethyl-1,2-dimethylguanidine.
What is the SMILES notation for 3-[(Z)-but-2-enylidene]-1-ethyl-1,2-dimethylguanidine?
The canonical SMILES for 3-[(Z)-but-2-enylidene]-1-ethyl-1,2-dimethylguanidine is C/C=C\C=N/C(=N\C)N(C)CC.
What is the InChIKey of 3-[(Z)-but-2-enylidene]-1-ethyl-1,2-dimethylguanidine?
The InChIKey is FRHIWHMZVQEPOW-NKDWOPAZSA-N. The full InChI is InChI=1S/C9H17N3/c1-5-7-8-11-9(10-3)12(4)6-2/h5,7-8H,6H2,1-4H3/b7-5-,10-9+,11-8?.
What are the key properties of 3-[(Z)-but-2-enylidene]-1-ethyl-1,2-dimethylguanidine?
3-[(Z)-but-2-enylidene]-1-ethyl-1,2-dimethylguanidine has a molecular weight of 167.26 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-but-2-enylidene]-1-ethyl-1,2-dimethylguanidine is sourced from PubChem (CID 123155667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).