1-(2-cyanoethyl)-1-ethyl-2-propylguanidine

C9H18N4 — CID 62364332

IUPAC1-(2-cyanoethyl)-1-ethyl-2-propylguanidine
SMILESCCC/N=C(\N)N(CC)CCC#N
InChIInChI=1S/C9H18N4/c1-3-7-12-9(11)13(4-2)8-5-6-10/h3-5,7-8H2,1-2H3,(H2,11,12)
InChIKeyZXAANOAJLHYZON-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.95
Rot. Bonds5

About 1-(2-cyanoethyl)-1-ethyl-2-propylguanidine

1-(2-cyanoethyl)-1-ethyl-2-propylguanidine (PubChem CID 62364332) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-ethyl-2-propylguanidine.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-ethyl-2-propylguanidine
PubChem CID62364332
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name1-(2-cyanoethyl)-1-ethyl-2-propylguanidine
SMILESCCC/N=C(\N)N(CC)CCC#N
InChIInChI=1S/C9H18N4/c1-3-7-12-9(11)13(4-2)8-5-6-10/h3-5,7-8H2,1-2H3,(H2,11,12)
InChIKeyZXAANOAJLHYZON-UHFFFAOYSA-N
XLogP0.95
TPSA65.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(2-cyanoethyl)-1-ethyl-2-propylguanidine?
The IUPAC name of 1-(2-cyanoethyl)-1-ethyl-2-propylguanidine (CID 62364332) is 1-(2-cyanoethyl)-1-ethyl-2-propylguanidine.
What is the SMILES notation for 1-(2-cyanoethyl)-1-ethyl-2-propylguanidine?
The canonical SMILES for 1-(2-cyanoethyl)-1-ethyl-2-propylguanidine is CCC/N=C(\N)N(CC)CCC#N.
What is the InChIKey of 1-(2-cyanoethyl)-1-ethyl-2-propylguanidine?
The InChIKey is ZXAANOAJLHYZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-3-7-12-9(11)13(4-2)8-5-6-10/h3-5,7-8H2,1-2H3,(H2,11,12).
What are the key properties of 1-(2-cyanoethyl)-1-ethyl-2-propylguanidine?
1-(2-cyanoethyl)-1-ethyl-2-propylguanidine has a molecular weight of 182.27 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-ethyl-2-propylguanidine is sourced from PubChem (CID 62364332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).