1-(3-butoxypropyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide

C20H36IN3O4 — CID 111240890

IUPAC1-(3-butoxypropyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/Cc1c(OC)cc(OC)cc1OC)NCC.I
InChIInChI=1S/C20H35N3O4.HI/c1-6-8-11-27-12-9-10-22-20(21-7-2)23-15-17-18(25-4)13-16(24-3)14-19(17)26-5;/h13-14H,6-12,15H2,1-5H3,(H2,21,22,23);1H
InChIKeyCYLFQLMZCUUBLP-UHFFFAOYSA-N
MW509.43 g/mol
LogP3.59
Rot. Bonds13

About 1-(3-butoxypropyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-(3-butoxypropyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111240890) has the molecular formula C20H36IN3O4 and a molecular weight of 509.43 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111240890
Molecular FormulaC20H36IN3O4
Molecular Weight509.43 g/mol
Exact Mass509.18
IUPAC Name1-(3-butoxypropyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/Cc1c(OC)cc(OC)cc1OC)NCC.I
InChIInChI=1S/C20H35N3O4.HI/c1-6-8-11-27-12-9-10-22-20(21-7-2)23-15-17-18(25-4)13-16(24-3)14-19(17)26-5;/h13-14H,6-12,15H2,1-5H3,(H2,21,22,23);1H
InChIKeyCYLFQLMZCUUBLP-UHFFFAOYSA-N
XLogP3.59
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-butoxyethyl)-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111878602
1-ethyl-3-(2-methylsulfanylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111343786
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110925862
1-(3-butoxypropyl)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethylguanidine
CID 111783100
1-(3-butoxypropyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111239697
1-(3-butoxypropyl)-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111783091
1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111240830
1-(3-butoxypropyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111239680
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111415140
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
1-(3-butoxypropyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine
CID 111239667
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368183

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111240890) is 1-(3-butoxypropyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCCCOCCCN/C(=N/Cc1c(OC)cc(OC)cc1OC)NCC.I.
What is the InChIKey of 1-(3-butoxypropyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is CYLFQLMZCUUBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O4.HI/c1-6-8-11-27-12-9-10-22-20(21-7-2)23-15-17-18(25-4)13-16(24-3)14-19(17)26-5;/h13-14H,6-12,15H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-butoxypropyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-(3-butoxypropyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 509.43 g/mol, XLogP of 3.59, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111240890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).