1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine

C23H33N3O3 — CID 111403587

IUPAC1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)NCCCOC(C)c1ccccc1
InChIInChI=1S/C23H33N3O3/c1-4-24-23(26-17-22(27)20-11-13-21(28-3)14-12-20)25-15-8-16-29-18(2)19-9-6-5-7-10-19/h5-7,9-14,18,22,27H,4,8,15-17H2,1-3H3,(H2,24,25,26)
InChIKeyQUMGODNKNSJRSO-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.45
Rot. Bonds11

About 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine

1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 111403587) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID111403587
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)NCCCOC(C)c1ccccc1
InChIInChI=1S/C23H33N3O3/c1-4-24-23(26-17-22(27)20-11-13-21(28-3)14-12-20)25-15-8-16-29-18(2)19-9-6-5-7-10-19/h5-7,9-14,18,22,27H,4,8,15-17H2,1-3H3,(H2,24,25,26)
InChIKeyQUMGODNKNSJRSO-UHFFFAOYSA-N
XLogP3.45
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.45
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'}

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Related Compounds

1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111240830
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111797826
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111410384
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-phenylpropyl)guanidine
CID 111762679
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111202431
methyl N-[4-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111402761
4-methoxy-N-[3-(1-phenylethoxy)propyl]benzamide
CID 42942710
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-pentylguanidine
CID 111760621
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111987083
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970785
N-benzyl-2-[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]acetamide
CID 111403125

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine (CID 111403587) is 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine is CCN/C(=N\CC(O)c1ccc(OC)cc1)NCCCOC(C)c1ccccc1.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is QUMGODNKNSJRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-4-24-23(26-17-22(27)20-11-13-21(28-3)14-12-20)25-15-8-16-29-18(2)19-9-6-5-7-10-19/h5-7,9-14,18,22,27H,4,8,15-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 399.54 g/mol, XLogP of 3.45, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111403587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).