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

C18H33N3O2 — CID 111782414

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
SMILESCCN/C(=N\CCOCC1CCCO1)NCCC1=CCCCC1
InChIInChI=1S/C18H33N3O2/c1-2-19-18(20-11-10-16-7-4-3-5-8-16)21-12-14-22-15-17-9-6-13-23-17/h7,17H,2-6,8-15H2,1H3,(H2,19,20,21)
InChIKeyNBHSCJKSAWTGAA-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.63
Rot. Bonds9

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

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine (PubChem CID 111782414) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
PubChem CID111782414
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
SMILESCCN/C(=N\CCOCC1CCCO1)NCCC1=CCCCC1
InChIInChI=1S/C18H33N3O2/c1-2-19-18(20-11-10-16-7-4-3-5-8-16)21-12-14-22-15-17-9-6-13-23-17/h7,17H,2-6,8-15H2,1H3,(H2,19,20,21)
InChIKeyNBHSCJKSAWTGAA-UHFFFAOYSA-N
XLogP2.63
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(oxolan-2-ylmethyl)guanidine
CID 111139803
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111208604
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 109392948
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409588
1-(3-ethoxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111222112
1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111840273
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409462
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111209143
1-(2-ethoxyethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407644
1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111768913
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111786839
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136999

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine (CID 111782414) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine is CCN/C(=N\CCOCC1CCCO1)NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine?
The InChIKey is NBHSCJKSAWTGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-2-19-18(20-11-10-16-7-4-3-5-8-16)21-12-14-22-15-17-9-6-13-23-17/h7,17H,2-6,8-15H2,1H3,(H2,19,20,21).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine has a molecular weight of 323.48 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine is sourced from PubChem (CID 111782414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).