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

C16H29N3O — CID 111139803

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCC1=CCCCC1
InChIInChI=1S/C16H29N3O/c1-2-17-16(19-13-15-9-6-12-20-15)18-11-10-14-7-4-3-5-8-14/h7,15H,2-6,8-13H2,1H3,(H2,17,18,19)
InChIKeyNNBSPGNMBOBIPB-UHFFFAOYSA-N
MW279.43 g/mol
LogP2.61
Rot. Bonds6

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

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine (PubChem CID 111139803) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
PubChem CID111139803
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCC1=CCCCC1
InChIInChI=1S/C16H29N3O/c1-2-17-16(19-13-15-9-6-12-20-15)18-11-10-14-7-4-3-5-8-14/h7,15H,2-6,8-13H2,1H3,(H2,17,18,19)
InChIKeyNNBSPGNMBOBIPB-UHFFFAOYSA-N
XLogP2.61
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
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-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111782414
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136999
1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111138957
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111208604
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111563580
1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine
CID 111137405
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 109392948
1-ethyl-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110940944
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111137421
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111769614
1-ethyl-2-(oxolan-2-ylmethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778341
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111137163

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine (CID 111139803) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\CC1CCCO1)NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
The InChIKey is NNBSPGNMBOBIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-2-17-16(19-13-15-9-6-12-20-15)18-11-10-14-7-4-3-5-8-14/h7,15H,2-6,8-13H2,1H3,(H2,17,18,19).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine has a molecular weight of 279.43 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111139803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).