2-[2-(cyclohexen-1-yl)ethyl]-1-octan-2-ylguanidine

C17H33N3 — CID 10039280

IUPAC2-[2-(cyclohexen-1-yl)ethyl]-1-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(N)=N/CCC1=CCCCC1
InChIInChI=1S/C17H33N3/c1-3-4-5-7-10-15(2)20-17(18)19-14-13-16-11-8-6-9-12-16/h11,15H,3-10,12-14H2,1-2H3,(H3,18,19,20)
InChIKeyDXNLGNJVKHYGOE-UHFFFAOYSA-N
MW279.47 g/mol
LogP4.14
Rot. Bonds9

About 2-[2-(cyclohexen-1-yl)ethyl]-1-octan-2-ylguanidine

2-[2-(cyclohexen-1-yl)ethyl]-1-octan-2-ylguanidine (PubChem CID 10039280) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethyl]-1-octan-2-ylguanidine.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethyl]-1-octan-2-ylguanidine
PubChem CID10039280
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Name2-[2-(cyclohexen-1-yl)ethyl]-1-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(N)=N/CCC1=CCCCC1
InChIInChI=1S/C17H33N3/c1-3-4-5-7-10-15(2)20-17(18)19-14-13-16-11-8-6-9-12-16/h11,15H,3-10,12-14H2,1-2H3,(H3,18,19,20)
InChIKeyDXNLGNJVKHYGOE-UHFFFAOYSA-N
XLogP4.14
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

2-[(Z)-octadec-9-enyl]-1-[8-[[N'-[(Z)-octadec-9-enyl]carbamimidoyl]amino]octyl]guanidine
CID 172444260
1-[4-(diaminomethylideneamino)butyl]-2-[(Z)-octadec-9-enyl]guanidine
CID 172446834
1-(4-aminobutyl)-2-[(Z)-octadec-9-enyl]guanidine
CID 172448694
2-(8-aminooctyl)-1-[(Z)-octadec-9-enyl]guanidine
CID 172459535
2-decyl-1-[(Z)-octadec-9-enyl]guanidine
CID 172460300
1-(4-aminobutyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine
CID 172462374
1-(4-aminobutyl)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl]guanidine
CID 172465396
2-(8-aminooctyl)-1-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine
CID 172469274
1-[8-(diaminomethylideneamino)octyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine
CID 172471824
1-[2-(Cyclohexen-1-yl)ethyl]-3-ethyl-2-methylguanidine
CID 95908016
3-[2-(Cyclohexen-1-yl)ethyl]-1,1,2-trimethylguanidine
CID 100611868
3-(4-Methylpent-3-en-1-yl)-1-[9-([7-[(4-methylpent-3-en-1-yl)-carbamimidamido]heptyl]amino)nonyl]guanidine
CID 129661500

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]-1-octan-2-ylguanidine?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]-1-octan-2-ylguanidine (CID 10039280) is 2-[2-(cyclohexen-1-yl)ethyl]-1-octan-2-ylguanidine.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethyl]-1-octan-2-ylguanidine?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethyl]-1-octan-2-ylguanidine is CCCCCCC(C)N/C(N)=N/CCC1=CCCCC1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethyl]-1-octan-2-ylguanidine?
The InChIKey is DXNLGNJVKHYGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3/c1-3-4-5-7-10-15(2)20-17(18)19-14-13-16-11-8-6-9-12-16/h11,15H,3-10,12-14H2,1-2H3,(H3,18,19,20).
What are the key properties of 2-[2-(cyclohexen-1-yl)ethyl]-1-octan-2-ylguanidine?
2-[2-(cyclohexen-1-yl)ethyl]-1-octan-2-ylguanidine has a molecular weight of 279.47 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethyl]-1-octan-2-ylguanidine is sourced from PubChem (CID 10039280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).