2-[2-(cyclohexen-1-yl)ethyl]-1,1-diethylguanidine

C13H25N3 — CID 111025068

IUPAC2-[2-(cyclohexen-1-yl)ethyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/CCC1=CCCCC1
InChIInChI=1S/C13H25N3/c1-3-16(4-2)13(14)15-11-10-12-8-6-5-7-9-12/h8H,3-7,9-11H2,1-2H3,(H2,14,15)
InChIKeyNXFFBVRLHHIGBP-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.53
Rot. Bonds5

About 2-[2-(cyclohexen-1-yl)ethyl]-1,1-diethylguanidine

2-[2-(cyclohexen-1-yl)ethyl]-1,1-diethylguanidine (PubChem CID 111025068) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethyl]-1,1-diethylguanidine.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethyl]-1,1-diethylguanidine
PubChem CID111025068
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name2-[2-(cyclohexen-1-yl)ethyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/CCC1=CCCCC1
InChIInChI=1S/C13H25N3/c1-3-16(4-2)13(14)15-11-10-12-8-6-5-7-9-12/h8H,3-7,9-11H2,1-2H3,(H2,14,15)
InChIKeyNXFFBVRLHHIGBP-UHFFFAOYSA-N
XLogP2.53
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-[2-(cyclohexen-1-yl)ethyl]-1,1-diethylguanidine?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]-1,1-diethylguanidine (CID 111025068) is 2-[2-(cyclohexen-1-yl)ethyl]-1,1-diethylguanidine.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethyl]-1,1-diethylguanidine?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethyl]-1,1-diethylguanidine is CCN(CC)/C(N)=N/CCC1=CCCCC1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethyl]-1,1-diethylguanidine?
The InChIKey is NXFFBVRLHHIGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-3-16(4-2)13(14)15-11-10-12-8-6-5-7-9-12/h8H,3-7,9-11H2,1-2H3,(H2,14,15).
What are the key properties of 2-[2-(cyclohexen-1-yl)ethyl]-1,1-diethylguanidine?
2-[2-(cyclohexen-1-yl)ethyl]-1,1-diethylguanidine has a molecular weight of 223.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethyl]-1,1-diethylguanidine is sourced from PubChem (CID 111025068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).