2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-phenylethyl)guanidine

C21H29N3O3 — CID 111201060

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-phenylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCC(OC)c1ccccc1
InChIInChI=1S/C21H29N3O3/c1-5-22-21(24-15-20(27-4)17-9-7-6-8-10-17)23-14-16-11-12-18(25-2)19(13-16)26-3/h6-13,20H,5,14-15H2,1-4H3,(H2,22,23,24)
InChIKeySYWQPXTUYSKSDJ-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.15
Rot. Bonds9

About 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-phenylethyl)guanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-phenylethyl)guanidine (PubChem CID 111201060) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-phenylethyl)guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-phenylethyl)guanidine
PubChem CID111201060
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-phenylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCC(OC)c1ccccc1
InChIInChI=1S/C21H29N3O3/c1-5-22-21(24-15-20(27-4)17-9-7-6-8-10-17)23-14-16-11-12-18(25-2)19(13-16)26-3/h6-13,20H,5,14-15H2,1-4H3,(H2,22,23,24)
InChIKeySYWQPXTUYSKSDJ-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
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

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410338
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)guanidine
CID 111875811
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine
CID 111664850
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111709947
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111202431
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111178206
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134612
1-ethyl-3-(2-phenylpropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111343239
methyl 3-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111201737
2-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110953561
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491887

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-phenylethyl)guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-phenylethyl)guanidine (CID 111201060) is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-phenylethyl)guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-phenylethyl)guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-phenylethyl)guanidine is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCC(OC)c1ccccc1.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-phenylethyl)guanidine?
The InChIKey is SYWQPXTUYSKSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-5-22-21(24-15-20(27-4)17-9-7-6-8-10-17)23-14-16-11-12-18(25-2)19(13-16)26-3/h6-13,20H,5,14-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-phenylethyl)guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-phenylethyl)guanidine has a molecular weight of 371.48 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxy-2-phenylethyl)guanidine is sourced from PubChem (CID 111201060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).