1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine

C22H31N3O3 — CID 111797826

IUPAC1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)NCCCOC(C)c1ccccc1
InChIInChI=1S/C22H31N3O3/c1-4-23-22(25-16-19-15-20(27-3)11-12-21(19)26)24-13-8-14-28-17(2)18-9-6-5-7-10-18/h5-7,9-12,15,17,26H,4,8,13-14,16H2,1-3H3,(H2,23,24,25)
InChIKeyGYGPDXPAVJQSOU-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.62
Rot. Bonds10

About 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine

1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 111797826) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID111797826
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)NCCCOC(C)c1ccccc1
InChIInChI=1S/C22H31N3O3/c1-4-23-22(25-16-19-15-20(27-3)11-12-21(19)26)24-13-8-14-28-17(2)18-9-6-5-7-10-18/h5-7,9-12,15,17,26H,4,8,13-14,16H2,1-3H3,(H2,23,24,25)
InChIKeyGYGPDXPAVJQSOU-UHFFFAOYSA-N
XLogP3.62
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403587
1-ethyl-3-hexyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111792704
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111794004
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111202431
1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111787201
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246633
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970785
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111402882
1-ethyl-2-[(3-nitrophenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403732
methyl N-[4-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111402761
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111374174

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine (CID 111797826) is 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine is CCN/C(=N\Cc1cc(OC)ccc1O)NCCCOC(C)c1ccccc1.
What is the InChIKey of 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is GYGPDXPAVJQSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-4-23-22(25-16-19-15-20(27-3)11-12-21(19)26)24-13-8-14-28-17(2)18-9-6-5-7-10-18/h5-7,9-12,15,17,26H,4,8,13-14,16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 385.51 g/mol, XLogP of 3.62, 10 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-5-methoxyphenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111797826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).