1-ethyl-3-(2-pyridin-3-ylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C20H28N4O3 — CID 111377667

IUPAC1-ethyl-3-(2-pyridin-3-ylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCc1cccnc1
InChIInChI=1S/C20H28N4O3/c1-5-22-20(23-10-8-15-7-6-9-21-13-15)24-14-16-11-17(25-2)19(27-4)18(12-16)26-3/h6-7,9,11-13H,5,8,10,14H2,1-4H3,(H2,22,23,24)
InChIKeyAYUHAVWEAORTRD-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.41
Rot. Bonds9

About 1-ethyl-3-(2-pyridin-3-ylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-(2-pyridin-3-ylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111377667) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-ethyl-3-(2-pyridin-3-ylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-pyridin-3-ylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111377667
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name1-ethyl-3-(2-pyridin-3-ylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCc1cccnc1
InChIInChI=1S/C20H28N4O3/c1-5-22-20(23-10-8-15-7-6-9-21-13-15)24-14-16-11-17(25-2)19(27-4)18(12-16)26-3/h6-7,9,11-13H,5,8,10,14H2,1-4H3,(H2,22,23,24)
InChIKeyAYUHAVWEAORTRD-UHFFFAOYSA-N
XLogP2.41
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-pyridin-3-ylethyl)guanidine
CID 111203082
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376250
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377102
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111682280
1-ethyl-3-(2-pyridin-3-ylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421029
1-ethyl-3-(2-pyridin-3-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871605
1-ethyl-3-(3-methoxypropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 110975117
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111323152
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111198392
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111214545
2-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110953561
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134612

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-pyridin-3-ylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-pyridin-3-ylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111377667) is 1-ethyl-3-(2-pyridin-3-ylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-pyridin-3-ylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-pyridin-3-ylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCc1cccnc1.
What is the InChIKey of 1-ethyl-3-(2-pyridin-3-ylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is AYUHAVWEAORTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-5-22-20(23-10-8-15-7-6-9-21-13-15)24-14-16-11-17(25-2)19(27-4)18(12-16)26-3/h6-7,9,11-13H,5,8,10,14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(2-pyridin-3-ylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-(2-pyridin-3-ylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 372.47 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-pyridin-3-ylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111377667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).