2-benzyl-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine

C21H29N3O3 — CID 110952276

IUPAC2-benzyl-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C21H29N3O3/c1-5-22-21(24-15-16-9-7-6-8-10-16)23-14-13-17-11-12-18(25-2)20(27-4)19(17)26-3/h6-12H,5,13-15H2,1-4H3,(H2,22,23,24)
InChIKeyHWQRZFCEAREUFP-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.01
Rot. Bonds9

About 2-benzyl-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine

2-benzyl-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (PubChem CID 110952276) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
PubChem CID110952276
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-benzyl-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C21H29N3O3/c1-5-22-21(24-15-16-9-7-6-8-10-16)23-14-13-17-11-12-18(25-2)20(27-4)19(17)26-3/h6-12H,5,13-15H2,1-4H3,(H2,22,23,24)
InChIKeyHWQRZFCEAREUFP-UHFFFAOYSA-N
XLogP3.01
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-[(4-methoxyphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111183743
1-ethyl-2-[(3-methylphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111900735
1-ethyl-2-(3-phenylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111198420
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111636430
1-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111420951
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111882896
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111358223
1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111552989
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111938175
2-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110953561
3-[2-[[N-ethyl-N'-[(2,3,4-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632156
1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110935047

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-benzyl-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (CID 110952276) is 2-benzyl-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-benzyl-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-benzyl-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is CCN/C(=N\Cc1ccccc1)NCCc1ccc(OC)c(OC)c1OC.
What is the InChIKey of 2-benzyl-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The InChIKey is HWQRZFCEAREUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-5-22-21(24-15-16-9-7-6-8-10-16)23-14-13-17-11-12-18(25-2)20(27-4)19(17)26-3/h6-12H,5,13-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-benzyl-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
2-benzyl-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine has a molecular weight of 371.48 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 110952276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).