1-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine

C13H23N3 — CID 111025106

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCC1=CCCCC1
InChIInChI=1S/C13H23N3/c1-11(2)10-16-13(14)15-9-8-12-6-4-3-5-7-12/h6H,1,3-5,7-10H2,2H3,(H3,14,15,16)
InChIKeyMZILEKXAMJPBKC-UHFFFAOYSA-N
MW221.35 g/mol
LogP2.36
Rot. Bonds5

About 1-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine

1-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine (PubChem CID 111025106) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
PubChem CID111025106
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCC1=CCCCC1
InChIInChI=1S/C13H23N3/c1-11(2)10-16-13(14)15-9-8-12-6-4-3-5-7-12/h6H,1,3-5,7-10H2,2H3,(H3,14,15,16)
InChIKeyMZILEKXAMJPBKC-UHFFFAOYSA-N
XLogP2.36
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 52.36
H-Bond Donors ≤ 52
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 1-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine (CID 111025106) is 1-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine is C=C(C)C/N=C(\N)NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine?
The InChIKey is MZILEKXAMJPBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-11(2)10-16-13(14)15-9-8-12-6-4-3-5-7-12/h6H,1,3-5,7-10H2,2H3,(H3,14,15,16).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine has a molecular weight of 221.35 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111025106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).