1-(3-butoxypropyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine

C20H35N3O4 — CID 111239697

IUPAC1-(3-butoxypropyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
SMILESCCCCOCCCN/C(=N/CC(O)c1cc(OC)ccc1OC)NCC
InChIInChI=1S/C20H35N3O4/c1-5-7-12-27-13-8-11-22-20(21-6-2)23-15-18(24)17-14-16(25-3)9-10-19(17)26-4/h9-10,14,18,24H,5-8,11-13,15H2,1-4H3,(H2,21,22,23)
InChIKeyIWWXLAWQBSXSJN-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.50
Rot. Bonds13

About 1-(3-butoxypropyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine

1-(3-butoxypropyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine (PubChem CID 111239697) has the molecular formula C20H35N3O4 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
PubChem CID111239697
Molecular FormulaC20H35N3O4
Molecular Weight381.52 g/mol
Exact Mass381.26
IUPAC Name1-(3-butoxypropyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
SMILESCCCCOCCCN/C(=N/CC(O)c1cc(OC)ccc1OC)NCC
InChIInChI=1S/C20H35N3O4/c1-5-7-12-27-13-8-11-22-20(21-6-2)23-15-18(24)17-14-16(25-3)9-10-19(17)26-4/h9-10,14,18,24H,5-8,11-13,15H2,1-4H3,(H2,21,22,23)
InChIKeyIWWXLAWQBSXSJN-UHFFFAOYSA-N
XLogP2.50
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.50
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111149521
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401416
1-[3-(cyclopropylmethoxy)propyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111391794
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111226828
1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111240830
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111378326
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111388931
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine
CID 111341525
1-[2-(2-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111999070
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111988074
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111986712
1-(2,5-dimethoxyphenyl)-2-(3-propoxypropylamino)ethanol
CID 82941941

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine?
The IUPAC name of 1-(3-butoxypropyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine (CID 111239697) is 1-(3-butoxypropyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine?
The canonical SMILES for 1-(3-butoxypropyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine is CCCCOCCCN/C(=N/CC(O)c1cc(OC)ccc1OC)NCC.
What is the InChIKey of 1-(3-butoxypropyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine?
The InChIKey is IWWXLAWQBSXSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O4/c1-5-7-12-27-13-8-11-22-20(21-6-2)23-15-18(24)17-14-16(25-3)9-10-19(17)26-4/h9-10,14,18,24H,5-8,11-13,15H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-(3-butoxypropyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine?
1-(3-butoxypropyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine has a molecular weight of 381.52 g/mol, XLogP of 2.50, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine is sourced from PubChem (CID 111239697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).