1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

C19H34IN3O3 — CID 111240830

IUPAC1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/CC(O)c1ccc(OC)cc1)NCC.I
InChIInChI=1S/C19H33N3O3.HI/c1-4-6-13-25-14-7-12-21-19(20-5-2)22-15-18(23)16-8-10-17(24-3)11-9-16;/h8-11,18,23H,4-7,12-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyZWEDBNHMFTZAQE-UHFFFAOYSA-N
MW479.40 g/mol
LogP3.11
Rot. Bonds12

About 1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111240830) has the molecular formula C19H34IN3O3 and a molecular weight of 479.40 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111240830
Molecular FormulaC19H34IN3O3
Molecular Weight479.40 g/mol
Exact Mass479.16
IUPAC Name1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/CC(O)c1ccc(OC)cc1)NCC.I
InChIInChI=1S/C19H33N3O3.HI/c1-4-6-13-25-14-7-12-21-19(20-5-2)22-15-18(23)16-8-10-17(24-3)11-9-16;/h8-11,18,23H,4-7,12-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyZWEDBNHMFTZAQE-UHFFFAOYSA-N
XLogP3.11
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 53.11
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-butoxypropyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111239697
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111410384
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403587
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-pentylguanidine
CID 109493575
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111987083
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 109495533
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111757137
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405307
1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109494279
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111997653
tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111999156
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-pentylguanidine
CID 111760621

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111240830) is 1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is CCCCOCCCN/C(=N/CC(O)c1ccc(OC)cc1)NCC.I.
What is the InChIKey of 1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is ZWEDBNHMFTZAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3.HI/c1-4-6-13-25-14-7-12-21-19(20-5-2)22-15-18(23)16-8-10-17(24-3)11-9-16;/h8-11,18,23H,4-7,12-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 479.40 g/mol, XLogP of 3.11, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111240830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).