1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-phenylpropyl)guanidine

C21H29N3O2 — CID 111762679

IUPAC1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)NCCCc1ccccc1
InChIInChI=1S/C21H29N3O2/c1-3-22-21(23-14-8-11-17-9-5-4-6-10-17)24-16-20(25)18-12-7-13-19(15-18)26-2/h4-7,9-10,12-13,15,20,25H,3,8,11,14,16H2,1-2H3,(H2,22,23,24)
InChIKeyNPXMRUGRJKHQDX-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.92
Rot. Bonds9

About 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-phenylpropyl)guanidine

1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-phenylpropyl)guanidine (PubChem CID 111762679) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-phenylpropyl)guanidine
PubChem CID111762679
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)NCCCc1ccccc1
InChIInChI=1S/C21H29N3O2/c1-3-22-21(23-14-8-11-17-9-5-4-6-10-17)24-16-20(25)18-12-7-13-19(15-18)26-2/h4-7,9-10,12-13,15,20,25H,3,8,11,14,16H2,1-2H3,(H2,22,23,24)
InChIKeyNPXMRUGRJKHQDX-UHFFFAOYSA-N
XLogP2.92
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.92
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-pentylguanidine
CID 111760621
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111983353
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111983352
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 109491507
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111766034
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474662
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-indol-1-ylpropyl)guanidine
CID 111766117
2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 110954367
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111764921
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111767557
tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111999088
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111989482

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-phenylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-phenylpropyl)guanidine (CID 111762679) is 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-phenylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-phenylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-phenylpropyl)guanidine is CCN/C(=N\CC(O)c1cccc(OC)c1)NCCCc1ccccc1.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-phenylpropyl)guanidine?
The InChIKey is NPXMRUGRJKHQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-3-22-21(23-14-8-11-17-9-5-4-6-10-17)24-16-20(25)18-12-7-13-19(15-18)26-2/h4-7,9-10,12-13,15,20,25H,3,8,11,14,16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-phenylpropyl)guanidine?
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-phenylpropyl)guanidine has a molecular weight of 355.48 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-(3-phenylpropyl)guanidine is sourced from PubChem (CID 111762679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).