2-methyl-1-[3-(2-propylhex-5-enyl)cyclohexyl]guanidine

C17H33N3 — CID 123553584

IUPAC2-methyl-1-[3-(2-propylhex-5-enyl)cyclohexyl]guanidine
SMILESC=CCCC(CCC)CC1CCCC(N/C(N)=N/C)C1
InChIInChI=1S/C17H33N3/c1-4-6-9-14(8-5-2)12-15-10-7-11-16(13-15)20-17(18)19-3/h4,14-16H,1,5-13H2,2-3H3,(H3,18,19,20)
InChIKeyPKZCDSUQAXBCHB-UHFFFAOYSA-N
MW279.47 g/mol
LogP3.85
Rot. Bonds8

About 2-methyl-1-[3-(2-propylhex-5-enyl)cyclohexyl]guanidine

2-methyl-1-[3-(2-propylhex-5-enyl)cyclohexyl]guanidine (PubChem CID 123553584) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-propylhex-5-enyl)cyclohexyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-propylhex-5-enyl)cyclohexyl]guanidine
PubChem CID123553584
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Name2-methyl-1-[3-(2-propylhex-5-enyl)cyclohexyl]guanidine
SMILESC=CCCC(CCC)CC1CCCC(N/C(N)=N/C)C1
InChIInChI=1S/C17H33N3/c1-4-6-9-14(8-5-2)12-15-10-7-11-16(13-15)20-17(18)19-3/h4,14-16H,1,5-13H2,2-3H3,(H3,18,19,20)
InChIKeyPKZCDSUQAXBCHB-UHFFFAOYSA-N
XLogP3.85
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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]-2-(3,7-dimethyloctyl)guanidine
CID 11727625
1-Cyclopent-3-en-1-yl-3-ethyl-2-[(2-methylcyclohexyl)methyl]guanidine
CID 109769815
1-Cyclopent-3-en-1-yl-3-ethyl-2-[(3-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 109770512
1-Cyclopent-3-en-1-yl-3-ethyl-2-[(3-methylcyclohexyl)methyl]guanidine
CID 109770513
1-Cyclopent-3-en-1-yl-3-ethyl-2-[(4-methylcyclohexyl)methyl]guanidine
CID 109770515
1-Cyclopent-3-en-1-yl-2-methyl-3-[(3-methylcyclohexyl)methyl]guanidine
CID 109771179
1-(3-Cyclohexylpropyl)-3-cyclopent-3-en-1-yl-2-methylguanidine;hydroiodide
CID 109771278
1-(3-Cyclohexylpropyl)-3-cyclopent-3-en-1-yl-2-methylguanidine
CID 109771279
1-(2-Cyclohexylethyl)-3-cyclopent-3-en-1-yl-2-methylguanidine;hydroiodide
CID 109771436
1-(2-Cyclohexylethyl)-3-cyclopent-3-en-1-yl-2-methylguanidine
CID 109771437
1-Cyclopent-3-en-1-yl-3-[(4-ethylcyclohexyl)methyl]-2-methylguanidine;hydroiodide
CID 109772182
1-Cyclopent-3-en-1-yl-3-[(4-ethylcyclohexyl)methyl]-2-methylguanidine
CID 109772183

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-propylhex-5-enyl)cyclohexyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(2-propylhex-5-enyl)cyclohexyl]guanidine (CID 123553584) is 2-methyl-1-[3-(2-propylhex-5-enyl)cyclohexyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-propylhex-5-enyl)cyclohexyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(2-propylhex-5-enyl)cyclohexyl]guanidine is C=CCCC(CCC)CC1CCCC(N/C(N)=N/C)C1.
What is the InChIKey of 2-methyl-1-[3-(2-propylhex-5-enyl)cyclohexyl]guanidine?
The InChIKey is PKZCDSUQAXBCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3/c1-4-6-9-14(8-5-2)12-15-10-7-11-16(13-15)20-17(18)19-3/h4,14-16H,1,5-13H2,2-3H3,(H3,18,19,20).
What are the key properties of 2-methyl-1-[3-(2-propylhex-5-enyl)cyclohexyl]guanidine?
2-methyl-1-[3-(2-propylhex-5-enyl)cyclohexyl]guanidine has a molecular weight of 279.47 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-propylhex-5-enyl)cyclohexyl]guanidine is sourced from PubChem (CID 123553584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).