1-(3-butoxypropyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide

C19H34IN3O2 — CID 111239680

IUPAC1-(3-butoxypropyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/Cc1cccc(COC)c1)NCC.I
InChIInChI=1S/C19H33N3O2.HI/c1-4-6-12-24-13-8-11-21-19(20-5-2)22-15-17-9-7-10-18(14-17)16-23-3;/h7,9-10,14H,4-6,8,11-13,15-16H2,1-3H3,(H2,20,21,22);1H
InChIKeyZCPUMWXDVQYTOB-UHFFFAOYSA-N
MW463.40 g/mol
LogP3.71
Rot. Bonds12

About 1-(3-butoxypropyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-(3-butoxypropyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111239680) has the molecular formula C19H34IN3O2 and a molecular weight of 463.40 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111239680
Molecular FormulaC19H34IN3O2
Molecular Weight463.40 g/mol
Exact Mass463.17
IUPAC Name1-(3-butoxypropyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/Cc1cccc(COC)c1)NCC.I
InChIInChI=1S/C19H33N3O2.HI/c1-4-6-12-24-13-8-11-21-19(20-5-2)22-15-17-9-7-10-18(14-17)16-23-3;/h7,9-10,14H,4-6,8,11-13,15-16H2,1-3H3,(H2,20,21,22);1H
InChIKeyZCPUMWXDVQYTOB-UHFFFAOYSA-N
XLogP3.71
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111944647
1-(3-butoxypropyl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763994
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199259
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406976
1-ethyl-3-(3-methoxypropyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 110975712
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004774
1-(3-butoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111783070
1-ethyl-3-(2-methoxyethyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110939465
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111876974
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406590
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111768835
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111226385

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111239680) is 1-(3-butoxypropyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCCCOCCCN/C(=N/Cc1cccc(COC)c1)NCC.I.
What is the InChIKey of 1-(3-butoxypropyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ZCPUMWXDVQYTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2.HI/c1-4-6-12-24-13-8-11-21-19(20-5-2)22-15-17-9-7-10-18(14-17)16-23-3;/h7,9-10,14H,4-6,8,11-13,15-16H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-butoxypropyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3-butoxypropyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 463.40 g/mol, XLogP of 3.71, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111239680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).