2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine

C21H33N5O2 — CID 111764089

IUPAC2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc(OCC)c(OCC)c1)NCCn1cc(C)cn1
InChIInChI=1S/C21H33N5O2/c1-5-22-21(24-12-13-26-16-17(4)15-25-26)23-11-10-18-8-9-19(27-6-2)20(14-18)28-7-3/h8-9,14-16H,5-7,10-13H2,1-4H3,(H2,22,23,24)
InChIKeyLTHWPJYNKSSONN-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.79
Rot. Bonds11

About 2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine

2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine (PubChem CID 111764089) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
PubChem CID111764089
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc(OCC)c(OCC)c1)NCCn1cc(C)cn1
InChIInChI=1S/C21H33N5O2/c1-5-22-21(24-12-13-26-16-17(4)15-25-26)23-11-10-18-8-9-19(27-6-2)20(14-18)28-7-3/h8-9,14-16H,5-7,10-13H2,1-4H3,(H2,22,23,24)
InChIKeyLTHWPJYNKSSONN-UHFFFAOYSA-N
XLogP2.79
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.79
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-ethyl-2-[2-(2-methoxy-5-methylphenyl)ethyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111767938
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109401838
N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111245926
1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(3-phenoxypropyl)guanidine
CID 111769289
N-[4-[2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 111246249
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111245875
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111245884
1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-pentylguanidine;hydroiodide
CID 111760622
1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111767454
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111882078
N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111246119
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111574410

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine?
The IUPAC name of 2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine (CID 111764089) is 2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine?
The canonical SMILES for 2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine is CCN/C(=N\CCc1ccc(OCC)c(OCC)c1)NCCn1cc(C)cn1.
What is the InChIKey of 2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine?
The InChIKey is LTHWPJYNKSSONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-5-22-21(24-12-13-26-16-17(4)15-25-26)23-11-10-18-8-9-19(27-6-2)20(14-18)28-7-3/h8-9,14-16H,5-7,10-13H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine?
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine has a molecular weight of 387.53 g/mol, XLogP of 2.79, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine is sourced from PubChem (CID 111764089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).