2-[(4-bromophenyl)methyl]-1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)guanidine

C17H27BrN4O2S — CID 111977952

IUPAC2-[(4-bromophenyl)methyl]-1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\Cc1ccc(Br)cc1)NC1CCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C17H27BrN4O2S/c1-3-19-17(20-13-14-5-7-15(18)8-6-14)21-16-9-11-22(12-10-16)25(23,24)4-2/h5-8,16H,3-4,9-13H2,1-2H3,(H2,19,20,21)
InChIKeyAPEDJZWJTKUJKP-UHFFFAOYSA-N
MW431.40 g/mol
LogP2.32
Rot. Bonds6

About 2-[(4-bromophenyl)methyl]-1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)guanidine

2-[(4-bromophenyl)methyl]-1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)guanidine (PubChem CID 111977952) has the molecular formula C17H27BrN4O2S and a molecular weight of 431.40 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)guanidine
PubChem CID111977952
Molecular FormulaC17H27BrN4O2S
Molecular Weight431.40 g/mol
Exact Mass430.10
IUPAC Name2-[(4-bromophenyl)methyl]-1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\Cc1ccc(Br)cc1)NC1CCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C17H27BrN4O2S/c1-3-19-17(20-13-14-5-7-15(18)8-6-14)21-16-9-11-22(12-10-16)25(23,24)4-2/h5-8,16H,3-4,9-13H2,1-2H3,(H2,19,20,21)
InChIKeyAPEDJZWJTKUJKP-UHFFFAOYSA-N
XLogP2.32
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-bromophenyl)methyl]-3-(1-ethylsulfonylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 111977953
2-[(4-bromophenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111875697
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019669
ethyl 4-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 111978095
1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110988680
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317000
1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110988679
2-[(4-bromophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 86777408
1-cyclopropyl-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 110989243
1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111255907
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017912
1-cyclopropyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110988637

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)guanidine?
The IUPAC name of 2-[(4-bromophenyl)methyl]-1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)guanidine (CID 111977952) is 2-[(4-bromophenyl)methyl]-1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)guanidine is CCN/C(=N\Cc1ccc(Br)cc1)NC1CCN(S(=O)(=O)CC)CC1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)guanidine?
The InChIKey is APEDJZWJTKUJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O2S/c1-3-19-17(20-13-14-5-7-15(18)8-6-14)21-16-9-11-22(12-10-16)25(23,24)4-2/h5-8,16H,3-4,9-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[(4-bromophenyl)methyl]-1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)guanidine?
2-[(4-bromophenyl)methyl]-1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)guanidine has a molecular weight of 431.40 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111977952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).