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

C18H33N3O2 — CID 111208604

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCCO1)NCCC1=CCCCC1
InChIInChI=1S/C18H33N3O2/c1-19-18(21-12-10-16-7-3-2-4-8-16)20-11-6-13-22-15-17-9-5-14-23-17/h7,17H,2-6,8-15H2,1H3,(H2,19,20,21)
InChIKeyISWSPTFEOUXIEG-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.63
Rot. Bonds9

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

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111208604) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
PubChem CID111208604
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCCO1)NCCC1=CCCCC1
InChIInChI=1S/C18H33N3O2/c1-19-18(21-12-10-16-7-3-2-4-8-16)20-11-6-13-22-15-17-9-5-14-23-17/h7,17H,2-6,8-15H2,1H3,(H2,19,20,21)
InChIKeyISWSPTFEOUXIEG-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]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136999
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-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645219
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine
CID 111129515
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408260
1-(2-cyclopropylethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111604535
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111588432
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111358528
1-(2-butoxyethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407925
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111139803
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111828779
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111750044

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111208604) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCCO1)NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
The InChIKey is ISWSPTFEOUXIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-19-18(21-12-10-16-7-3-2-4-8-16)20-11-6-13-22-15-17-9-5-14-23-17/h7,17H,2-6,8-15H2,1H3,(H2,19,20,21).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]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]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111208604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).