2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

C18H29ClIN5OS — CID 111346330

IUPAC2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCN(c2ccc(Cl)cc2)CC1)NCCSC.I
InChIInChI=1S/C18H28ClN5OS.HI/c1-3-20-18(21-8-13-26-2)22-14-17(25)24-11-9-23(10-12-24)16-6-4-15(19)5-7-16;/h4-7H,3,8-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyCNCAHECCMOTWJS-UHFFFAOYSA-N
MW525.89 g/mol
LogP2.52
Rot. Bonds7

About 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide

2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111346330) has the molecular formula C18H29ClIN5OS and a molecular weight of 525.89 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111346330
Molecular FormulaC18H29ClIN5OS
Molecular Weight525.89 g/mol
Exact Mass525.08
IUPAC Name2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCN(c2ccc(Cl)cc2)CC1)NCCSC.I
InChIInChI=1S/C18H28ClN5OS.HI/c1-3-20-18(21-8-13-26-2)22-14-17(25)24-11-9-23(10-12-24)16-6-4-15(19)5-7-16;/h4-7H,3,8-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyCNCAHECCMOTWJS-UHFFFAOYSA-N
XLogP2.52
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.89
LogP ≤ 52.52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627877
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850096
1-ethyl-3-(2-methylsulfanylethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111343577
1,3-diethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110917320
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111197239
1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(2-methylsulfanylethyl)guanidine
CID 111345331
N-tert-butyl-2-[[[[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-(ethylamino)methylidene]amino]acetamide
CID 111385906
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111197240
1-ethyl-3-(3-methoxypropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 110974660
1-ethyl-3-(2-methylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111178687
1-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111945462
1-(3-butoxypropyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111240020

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111346330) is 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCN(c2ccc(Cl)cc2)CC1)NCCSC.I.
What is the InChIKey of 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is CNCAHECCMOTWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN5OS.HI/c1-3-20-18(21-8-13-26-2)22-14-17(25)24-11-9-23(10-12-24)16-6-4-15(19)5-7-16;/h4-7H,3,8-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 525.89 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111346330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).