1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(2-phenylethyl)guanidine

C20H27N3O — CID 111134069

IUPAC1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(2-phenylethyl)guanidine
SMILESCCN/C(=N\CCc1ccccc1)NCCc1cccc(OC)c1
InChIInChI=1S/C20H27N3O/c1-3-21-20(22-14-12-17-8-5-4-6-9-17)23-15-13-18-10-7-11-19(16-18)24-2/h4-11,16H,3,12-15H2,1-2H3,(H2,21,22,23)
InChIKeyFIWKIGOLYUAWAP-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.04
Rot. Bonds8

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

1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(2-phenylethyl)guanidine (PubChem CID 111134069) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(2-phenylethyl)guanidine
PubChem CID111134069
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(2-phenylethyl)guanidine
SMILESCCN/C(=N\CCc1ccccc1)NCCc1cccc(OC)c1
InChIInChI=1S/C20H27N3O/c1-3-21-20(22-14-12-17-8-5-4-6-9-17)23-15-13-18-10-7-11-19(16-18)24-2/h4-11,16H,3,12-15H2,1-2H3,(H2,21,22,23)
InChIKeyFIWKIGOLYUAWAP-UHFFFAOYSA-N
XLogP3.04
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169385
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111354881
N-[2-[[N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928198
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111214760
2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 110954367
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111877770
1,3-diethyl-2-(2-phenylethyl)guanidine
CID 110913976
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110971307
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170026
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193842
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111712719
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 110973033

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(2-phenylethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(2-phenylethyl)guanidine (CID 111134069) is 1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(2-phenylethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(2-phenylethyl)guanidine is CCN/C(=N\CCc1ccccc1)NCCc1cccc(OC)c1.
What is the InChIKey of 1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(2-phenylethyl)guanidine?
The InChIKey is FIWKIGOLYUAWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-3-21-20(22-14-12-17-8-5-4-6-9-17)23-15-13-18-10-7-11-19(16-18)24-2/h4-11,16H,3,12-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(2-phenylethyl)guanidine?
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(2-phenylethyl)guanidine has a molecular weight of 325.46 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(2-phenylethyl)guanidine is sourced from PubChem (CID 111134069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).