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

C20H28N4O3 — CID 111213303

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(OC)c1)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H28N4O3/c1-5-21-20(24-14-16-9-10-22-19(13-16)27-4)23-11-8-15-6-7-17(25-2)18(12-15)26-3/h6-7,9-10,12-13H,5,8,11,14H2,1-4H3,(H2,21,23,24)
InChIKeyYIGPPZFMTIZTIC-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.41
Rot. Bonds9

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine (PubChem CID 111213303) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
PubChem CID111213303
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(OC)c1)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H28N4O3/c1-5-21-20(24-14-16-9-10-22-19(13-16)27-4)23-11-8-15-6-7-17(25-2)18(12-15)26-3/h6-7,9-10,12-13H,5,8,11,14H2,1-4H3,(H2,21,23,24)
InChIKeyYIGPPZFMTIZTIC-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

1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111574256
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 111358042
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111213165
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111213393
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
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111203082
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191505
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111213714
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111588695
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111214629

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine (CID 111213303) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccnc(OC)c1)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine?
The InChIKey is YIGPPZFMTIZTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-5-21-20(24-14-16-9-10-22-19(13-16)27-4)23-11-8-15-6-7-17(25-2)18(12-15)26-3/h6-7,9-10,12-13H,5,8,11,14H2,1-4H3,(H2,21,23,24).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)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-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111213303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).