1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine

C23H40N4O2 — CID 111783204

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
SMILESCCOc1ccc(CCN/C(=N/C)NCCC2CCN(CC)CC2)cc1OCC
InChIInChI=1S/C23H40N4O2/c1-5-27-16-12-19(13-17-27)10-14-25-23(24-4)26-15-11-20-8-9-21(28-6-2)22(18-20)29-7-3/h8-9,18-19H,5-7,10-17H2,1-4H3,(H2,24,25,26)
InChIKeyCOFXOHLCHWUNBC-UHFFFAOYSA-N
MW404.60 g/mol
LogP3.31
Rot. Bonds11

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine

1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine (PubChem CID 111783204) has the molecular formula C23H40N4O2 and a molecular weight of 404.60 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
PubChem CID111783204
Molecular FormulaC23H40N4O2
Molecular Weight404.60 g/mol
Exact Mass404.32
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
SMILESCCOc1ccc(CCN/C(=N/C)NCCC2CCN(CC)CC2)cc1OCC
InChIInChI=1S/C23H40N4O2/c1-5-27-16-12-19(13-17-27)10-14-25-23(24-4)26-15-11-20-8-9-21(28-6-2)22(18-20)29-7-3/h8-9,18-19H,5-7,10-17H2,1-4H3,(H2,24,25,26)
InChIKeyCOFXOHLCHWUNBC-UHFFFAOYSA-N
XLogP3.31
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 53.31
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-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111246064
N-[2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111246277
1-(2-cyclopropylethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111604646
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111246142
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610043
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317835
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111786902
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232209
1-benzyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111779132
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111574813
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111246527
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111785961

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine (CID 111783204) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine is CCOc1ccc(CCN/C(=N/C)NCCC2CCN(CC)CC2)cc1OCC.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine?
The InChIKey is COFXOHLCHWUNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O2/c1-5-27-16-12-19(13-17-27)10-14-25-23(24-4)26-15-11-20-8-9-21(28-6-2)22(18-20)29-7-3/h8-9,18-19H,5-7,10-17H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine has a molecular weight of 404.60 g/mol, XLogP of 3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111783204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).