1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine

C24H34N4O2 — CID 111548877

IUPAC1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc(O)c(OC)c1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H34N4O2/c1-3-25-24(26-14-11-19-9-10-22(29)23(17-19)30-2)27-21-12-15-28(16-13-21)18-20-7-5-4-6-8-20/h4-10,17,21,29H,3,11-16,18H2,1-2H3,(H2,25,26,27)
InChIKeyHSPYPTWWMDYWMA-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.16
Rot. Bonds8

About 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine (PubChem CID 111548877) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine
PubChem CID111548877
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc(O)c(OC)c1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H34N4O2/c1-3-25-24(26-14-11-19-9-10-22(29)23(17-19)30-2)27-21-12-15-28(16-13-21)18-20-7-5-4-6-8-20/h4-10,17,21,29H,3,11-16,18H2,1-2H3,(H2,25,26,27)
InChIKeyHSPYPTWWMDYWMA-UHFFFAOYSA-N
XLogP3.16
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.16
H-Bond Donors ≤ 53
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-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111780352
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 110987226
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111779463
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910661
1-cyclopropyl-3-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111589170
1-(1-benzylpiperidin-4-yl)-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111548873
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111991686
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine
CID 110987168
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110987589
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine
CID 110986644
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 110987167
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 110986581

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine (CID 111548877) is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine is CCN/C(=N\CCc1ccc(O)c(OC)c1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine?
The InChIKey is HSPYPTWWMDYWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2/c1-3-25-24(26-14-11-19-9-10-22(29)23(17-19)30-2)27-21-12-15-28(16-13-21)18-20-7-5-4-6-8-20/h4-10,17,21,29H,3,11-16,18H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine?
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine has a molecular weight of 410.56 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111548877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).