2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine

C23H32N4O3S — CID 111005487

IUPAC2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\CC1CCN(S(=O)(=O)c2ccccc2)CC1)NCCOc1ccccc1
InChIInChI=1S/C23H32N4O3S/c1-2-24-23(25-15-18-30-21-9-5-3-6-10-21)26-19-20-13-16-27(17-14-20)31(28,29)22-11-7-4-8-12-22/h3-12,20H,2,13-19H2,1H3,(H2,24,25,26)
InChIKeySZEZENIUFIFFLY-UHFFFAOYSA-N
MW444.60 g/mol
LogP2.72
Rot. Bonds9

About 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine

2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine (PubChem CID 111005487) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
PubChem CID111005487
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\CC1CCN(S(=O)(=O)c2ccccc2)CC1)NCCOc1ccccc1
InChIInChI=1S/C23H32N4O3S/c1-2-24-23(25-15-18-30-21-9-5-3-6-10-21)26-19-20-13-16-27(17-14-20)31(28,29)22-11-7-4-8-12-22/h3-12,20H,2,13-19H2,1H3,(H2,24,25,26)
InChIKeySZEZENIUFIFFLY-UHFFFAOYSA-N
XLogP2.72
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-propylguanidine
CID 111228465
1-ethyl-3-(2-phenoxyethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111006774
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194482
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111361368
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005962
1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111759897
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111789725
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138357
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004968
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111262922
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402837
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179640

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine (CID 111005487) is 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine is CCN/C(=N\CC1CCN(S(=O)(=O)c2ccccc2)CC1)NCCOc1ccccc1.
What is the InChIKey of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine?
The InChIKey is SZEZENIUFIFFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-2-24-23(25-15-18-30-21-9-5-3-6-10-21)26-19-20-13-16-27(17-14-20)31(28,29)22-11-7-4-8-12-22/h3-12,20H,2,13-19H2,1H3,(H2,24,25,26).
What are the key properties of 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine?
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine has a molecular weight of 444.60 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111005487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).