2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

C17H31N3O — CID 109381998

IUPAC2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCC1=CCCCC1)N(C)CC1CCOC1
InChIInChI=1S/C17H31N3O/c1-3-18-17(20(2)13-16-10-12-21-14-16)19-11-9-15-7-5-4-6-8-15/h7,16H,3-6,8-14H2,1-2H3,(H,18,19)
InChIKeyQXBLXDUQTGVRMZ-UHFFFAOYSA-N
MW293.46 g/mol
LogP2.81
Rot. Bonds6

About 2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109381998) has the molecular formula C17H31N3O and a molecular weight of 293.46 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109381998
Molecular FormulaC17H31N3O
Molecular Weight293.46 g/mol
Exact Mass293.25
IUPAC Name2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCC1=CCCCC1)N(C)CC1CCOC1
InChIInChI=1S/C17H31N3O/c1-3-18-17(20(2)13-16-10-12-21-14-16)19-11-9-15-7-5-4-6-8-15/h7,16H,3-6,8-14H2,1-2H3,(H,18,19)
InChIKeyQXBLXDUQTGVRMZ-UHFFFAOYSA-N
XLogP2.81
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 52.81
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111208823
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(E)-pent-3-enyl]guanidine
CID 109381420
2-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381997
3-[2-(Cyclohexen-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383951
3-[2-(Cyclohexen-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383952
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(E)-pent-3-enyl]guanidine
CID 109384132
3-[2-(Cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385136
3-[2-(Cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385137
2-[2-(Cyclopenten-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386090
2-[2-(Cyclopenten-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386091
1-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-methyloxolan-2-yl)methyl]guanidine
CID 109596072
3-[2-(Cyclopenten-1-yl)ethyl]-1-[2-(cyclopropylmethoxy)ethyl]-1,2-dimethylguanidine
CID 109648707

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109381998) is 2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CCC1=CCCCC1)N(C)CC1CCOC1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is QXBLXDUQTGVRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O/c1-3-18-17(20(2)13-16-10-12-21-14-16)19-11-9-15-7-5-4-6-8-15/h7,16H,3-6,8-14H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 293.46 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109381998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).