2-hexyl-1-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine

C18H31N3O3 — CID 111806574

IUPAC2-hexyl-1-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
SMILESCCCCCC/N=C(\N)NCCc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C18H31N3O3/c1-5-6-7-8-10-20-18(19)21-11-9-15-16(23-3)12-14(22-2)13-17(15)24-4/h12-13H,5-11H2,1-4H3,(H3,19,20,21)
InChIKeyDNMVVXYBCTWWQZ-UHFFFAOYSA-N
MW337.46 g/mol
LogP2.74
Rot. Bonds11

About 2-hexyl-1-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine

2-hexyl-1-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine (PubChem CID 111806574) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 2-hexyl-1-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-hexyl-1-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
PubChem CID111806574
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name2-hexyl-1-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
SMILESCCCCCC/N=C(\N)NCCc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C18H31N3O3/c1-5-6-7-8-10-20-18(19)21-11-9-15-16(23-3)12-14(22-2)13-17(15)24-4/h12-13H,5-11H2,1-4H3,(H3,19,20,21)
InChIKeyDNMVVXYBCTWWQZ-UHFFFAOYSA-N
XLogP2.74
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-propyl-1-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111806555
2-[3-(4,6-dimethoxy-1H-indol-2-yl)propyl]-1-hexylguanidine;hydroiodide
CID 111975538
2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
1-[2-(2,6-difluorophenyl)ethyl]-2-hexylguanidine
CID 111060701
2-butyl-1-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589993
2-butyl-1-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111800539
2-[(2,4-dimethoxyphenyl)methyl]-1-hexylguanidine
CID 111044198
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
1-tert-butyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111806571
2-(5-methoxypentyl)-1-octylguanidine
CID 111087564
2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111059979

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-hexyl-1-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine (CID 111806574) is 2-hexyl-1-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-hexyl-1-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-hexyl-1-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine is CCCCCC/N=C(\N)NCCc1c(OC)cc(OC)cc1OC.
What is the InChIKey of 2-hexyl-1-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine?
The InChIKey is DNMVVXYBCTWWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-5-6-7-8-10-20-18(19)21-11-9-15-16(23-3)12-14(22-2)13-17(15)24-4/h12-13H,5-11H2,1-4H3,(H3,19,20,21).
What are the key properties of 2-hexyl-1-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine?
2-hexyl-1-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine has a molecular weight of 337.46 g/mol, XLogP of 2.74, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111806574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).