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

C23H31FN4 — CID 110987226

IUPAC1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1cccc(F)c1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H31FN4/c1-2-25-23(26-14-11-19-9-6-10-21(24)17-19)27-22-12-15-28(16-13-22)18-20-7-4-3-5-8-20/h3-10,17,22H,2,11-16,18H2,1H3,(H2,25,26,27)
InChIKeyYXSZYXVYVGEHGM-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.59
Rot. Bonds7

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

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine (PubChem CID 110987226) has the molecular formula C23H31FN4 and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine
PubChem CID110987226
Molecular FormulaC23H31FN4
Molecular Weight382.53 g/mol
Exact Mass382.25
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1cccc(F)c1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H31FN4/c1-2-25-23(26-14-11-19-9-6-10-21(24)17-19)27-22-12-15-28(16-13-22)18-20-7-4-3-5-8-20/h3-10,17,22H,2,11-16,18H2,1H3,(H2,25,26,27)
InChIKeyYXSZYXVYVGEHGM-UHFFFAOYSA-N
XLogP3.59
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 110987540
1-cyclopropyl-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 110989245
1-cyclopentyl-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 110992329
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine
CID 111548877
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110987589
1-ethyl-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-[(3-hydroxyphenyl)methyl]guanidine
CID 111992395
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111779463
1-(1-benzylpiperidin-4-yl)-2-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 110986373
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110987259
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]guanidine
CID 110986864
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine
CID 110987168
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364088

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine (CID 110987226) is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine is CCN/C(=N\CCc1cccc(F)c1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine?
The InChIKey is YXSZYXVYVGEHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4/c1-2-25-23(26-14-11-19-9-6-10-21(24)17-19)27-22-12-15-28(16-13-22)18-20-7-4-3-5-8-20/h3-10,17,22H,2,11-16,18H2,1H3,(H2,25,26,27).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine?
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine has a molecular weight of 382.53 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 110987226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).