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

C23H40N4O3 — CID 111245875

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCC(O)CC1)NCCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C23H40N4O3/c1-4-24-23(25-13-7-15-27-16-11-20(28)12-17-27)26-14-10-19-8-9-21(29-5-2)22(18-19)30-6-3/h8-9,18,20,28H,4-7,10-17H2,1-3H3,(H2,24,25,26)
InChIKeyAZPVASANJHIDTO-UHFFFAOYSA-N
MW420.60 g/mol
LogP2.43
Rot. Bonds12

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

1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine (PubChem CID 111245875) has the molecular formula C23H40N4O3 and a molecular weight of 420.60 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
PubChem CID111245875
Molecular FormulaC23H40N4O3
Molecular Weight420.60 g/mol
Exact Mass420.31
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCC(O)CC1)NCCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C23H40N4O3/c1-4-24-23(25-13-7-15-27-16-11-20(28)12-17-27)26-14-10-19-8-9-21(29-5-2)22(18-19)30-6-3/h8-9,18,20,28H,4-7,10-17H2,1-3H3,(H2,24,25,26)
InChIKeyAZPVASANJHIDTO-UHFFFAOYSA-N
XLogP2.43
TPSA78.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111245884
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111214260
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111214512
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111575109
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)guanidine
CID 111199010
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111246536
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111588475
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111246415
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111246283
N-cyclopropyl-2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide
CID 111246377
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111388180
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111764089

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine (CID 111245875) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCC(O)CC1)NCCc1ccc(OCC)c(OCC)c1.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine?
The InChIKey is AZPVASANJHIDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O3/c1-4-24-23(25-13-7-15-27-16-11-20(28)12-17-27)26-14-10-19-8-9-21(29-5-2)22(18-19)30-6-3/h8-9,18,20,28H,4-7,10-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine has a molecular weight of 420.60 g/mol, XLogP of 2.43, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111245875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).