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

C19H31FN4O3S — CID 111990315

IUPAC1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-propylsulfonylpiperidin-4-yl)guanidine
SMILESCCCS(=O)(=O)N1CCC(N/C(=N/CC(O)c2ccccc2F)NCC)CC1
InChIInChI=1S/C19H31FN4O3S/c1-3-13-28(26,27)24-11-9-15(10-12-24)23-19(21-4-2)22-14-18(25)16-7-5-6-8-17(16)20/h5-8,15,18,25H,3-4,9-14H2,1-2H3,(H2,21,22,23)
InChIKeyHZALRMAYZDBVDK-UHFFFAOYSA-N
MW414.55 g/mol
LogP1.62
Rot. Bonds8

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

1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-propylsulfonylpiperidin-4-yl)guanidine (PubChem CID 111990315) has the molecular formula C19H31FN4O3S and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-propylsulfonylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-propylsulfonylpiperidin-4-yl)guanidine
PubChem CID111990315
Molecular FormulaC19H31FN4O3S
Molecular Weight414.55 g/mol
Exact Mass414.21
IUPAC Name1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-propylsulfonylpiperidin-4-yl)guanidine
SMILESCCCS(=O)(=O)N1CCC(N/C(=N/CC(O)c2ccccc2F)NCC)CC1
InChIInChI=1S/C19H31FN4O3S/c1-3-13-28(26,27)24-11-9-15(10-12-24)23-19(21-4-2)22-14-18(25)16-7-5-6-8-17(16)20/h5-8,15,18,25H,3-4,9-14H2,1-2H3,(H2,21,22,23)
InChIKeyHZALRMAYZDBVDK-UHFFFAOYSA-N
XLogP1.62
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.62
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-3-(1-ethylsulfonylpiperidin-4-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111990028
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111990604
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111989824
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111993818
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111995303
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide
CID 111995140
1-ethyl-3-(1-propylsulfonylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine
CID 111992271
1-ethyl-3-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111994151
N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111378895
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415712
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111992870
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111994176

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-propylsulfonylpiperidin-4-yl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-propylsulfonylpiperidin-4-yl)guanidine (CID 111990315) is 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-propylsulfonylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-propylsulfonylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-propylsulfonylpiperidin-4-yl)guanidine is CCCS(=O)(=O)N1CCC(N/C(=N/CC(O)c2ccccc2F)NCC)CC1.
What is the InChIKey of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-propylsulfonylpiperidin-4-yl)guanidine?
The InChIKey is HZALRMAYZDBVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O3S/c1-3-13-28(26,27)24-11-9-15(10-12-24)23-19(21-4-2)22-14-18(25)16-7-5-6-8-17(16)20/h5-8,15,18,25H,3-4,9-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-propylsulfonylpiperidin-4-yl)guanidine?
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-propylsulfonylpiperidin-4-yl)guanidine has a molecular weight of 414.55 g/mol, XLogP of 1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-propylsulfonylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111990315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).