2-hexyl-1-[2-(N-methylanilino)ethyl]guanidine

C16H28N4 — CID 111037444

IUPAC2-hexyl-1-[2-(N-methylanilino)ethyl]guanidine
SMILESCCCCCC/N=C(\N)NCCN(C)c1ccccc1
InChIInChI=1S/C16H28N4/c1-3-4-5-9-12-18-16(17)19-13-14-20(2)15-10-7-6-8-11-15/h6-8,10-11H,3-5,9,12-14H2,1-2H3,(H3,17,18,19)
InChIKeyUHBRCYPRIQFMCG-UHFFFAOYSA-N
MW276.43 g/mol
LogP2.61
Rot. Bonds9

About 2-hexyl-1-[2-(N-methylanilino)ethyl]guanidine

2-hexyl-1-[2-(N-methylanilino)ethyl]guanidine (PubChem CID 111037444) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 2-hexyl-1-[2-(N-methylanilino)ethyl]guanidine.

Molecular Properties

Compound Name2-hexyl-1-[2-(N-methylanilino)ethyl]guanidine
PubChem CID111037444
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name2-hexyl-1-[2-(N-methylanilino)ethyl]guanidine
SMILESCCCCCC/N=C(\N)NCCN(C)c1ccccc1
InChIInChI=1S/C16H28N4/c1-3-4-5-9-12-18-16(17)19-13-14-20(2)15-10-7-6-8-11-15/h6-8,10-11H,3-5,9,12-14H2,1-2H3,(H3,17,18,19)
InChIKeyUHBRCYPRIQFMCG-UHFFFAOYSA-N
XLogP2.61
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze 2-hexyl-1-[2-(N-methylanilino)ethyl]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-[2-(N-methylanilino)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111037435
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
2-butyl-1-ethyl-3-[2-(N-methylanilino)ethyl]guanidine
CID 111151774
1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine
CID 111065100
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111078594
1-butyl-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide
CID 111149833
N-heptyl-N-methylaniline
CID 54015540
2-dodecyl-1-phenylguanidine
CID 101076594
N-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide
CID 111094065
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111029925
1-[4-(N-methylanilino)butyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111078602

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-[2-(N-methylanilino)ethyl]guanidine?
The IUPAC name of 2-hexyl-1-[2-(N-methylanilino)ethyl]guanidine (CID 111037444) is 2-hexyl-1-[2-(N-methylanilino)ethyl]guanidine.
What is the SMILES notation for 2-hexyl-1-[2-(N-methylanilino)ethyl]guanidine?
The canonical SMILES for 2-hexyl-1-[2-(N-methylanilino)ethyl]guanidine is CCCCCC/N=C(\N)NCCN(C)c1ccccc1.
What is the InChIKey of 2-hexyl-1-[2-(N-methylanilino)ethyl]guanidine?
The InChIKey is UHBRCYPRIQFMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-3-4-5-9-12-18-16(17)19-13-14-20(2)15-10-7-6-8-11-15/h6-8,10-11H,3-5,9,12-14H2,1-2H3,(H3,17,18,19).
What are the key properties of 2-hexyl-1-[2-(N-methylanilino)ethyl]guanidine?
2-hexyl-1-[2-(N-methylanilino)ethyl]guanidine has a molecular weight of 276.43 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-[2-(N-methylanilino)ethyl]guanidine is sourced from PubChem (CID 111037444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).