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

C14H27N3 — CID 111025058

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-(3-methylbutyl)guanidine
SMILESCC(C)CC/N=C(\N)NCCC1=CCCCC1
InChIInChI=1S/C14H27N3/c1-12(2)8-10-16-14(15)17-11-9-13-6-4-3-5-7-13/h6,12H,3-5,7-11H2,1-2H3,(H3,15,16,17)
InChIKeySDHJXQRKAQUUDZ-UHFFFAOYSA-N
MW237.39 g/mol
LogP2.83
Rot. Bonds6

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

1-[2-(cyclohexen-1-yl)ethyl]-2-(3-methylbutyl)guanidine (PubChem CID 111025058) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-(3-methylbutyl)guanidine
PubChem CID111025058
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-(3-methylbutyl)guanidine
SMILESCC(C)CC/N=C(\N)NCCC1=CCCCC1
InChIInChI=1S/C14H27N3/c1-12(2)8-10-16-14(15)17-11-9-13-6-4-3-5-7-13/h6,12H,3-5,7-11H2,1-2H3,(H3,15,16,17)
InChIKeySDHJXQRKAQUUDZ-UHFFFAOYSA-N
XLogP2.83
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 52.83
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'}

Analyze 1-[2-(cyclohexen-1-yl)ethyl]-2-(3-methylbutyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-(6-Aminohexyl)-3-(4-methylpent-3-en-1-yl)guanidine
CID 129661450
1-(5-Aminopentyl)-3-(4-methylpent-3-en-1-yl)guanidine
CID 129661483

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-(3-methylbutyl)guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-(3-methylbutyl)guanidine (CID 111025058) is 1-[2-(cyclohexen-1-yl)ethyl]-2-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-(3-methylbutyl)guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-(3-methylbutyl)guanidine is CC(C)CC/N=C(\N)NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-(3-methylbutyl)guanidine?
The InChIKey is SDHJXQRKAQUUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-12(2)8-10-16-14(15)17-11-9-13-6-4-3-5-7-13/h6,12H,3-5,7-11H2,1-2H3,(H3,15,16,17).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-(3-methylbutyl)guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-2-(3-methylbutyl)guanidine has a molecular weight of 237.39 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-2-(3-methylbutyl)guanidine is sourced from PubChem (CID 111025058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).