1-(1-benzylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine

C19H31N5O2S — CID 110986282

IUPAC1-(1-benzylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN1CCCS1(=O)=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H31N5O2S/c1-20-19(21-10-14-24-11-5-15-27(24,25)26)22-18-8-12-23(13-9-18)16-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-16H2,1H3,(H2,20,21,22)
InChIKeyLFPKTZKKCSPLHH-UHFFFAOYSA-N
MW393.56 g/mol
LogP0.85
Rot. Bonds6

About 1-(1-benzylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine

1-(1-benzylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine (PubChem CID 110986282) has the molecular formula C19H31N5O2S and a molecular weight of 393.56 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine
PubChem CID110986282
Molecular FormulaC19H31N5O2S
Molecular Weight393.56 g/mol
Exact Mass393.22
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN1CCCS1(=O)=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H31N5O2S/c1-20-19(21-10-14-24-11-5-15-27(24,25)26)22-18-8-12-23(13-9-18)16-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-16H2,1H3,(H2,20,21,22)
InChIKeyLFPKTZKKCSPLHH-UHFFFAOYSA-N
XLogP0.85
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 50.85
H-Bond Donors ≤ 52
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-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923214
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine
CID 111583322
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110985847
1-(1-benzylpiperidin-4-yl)-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 110987468
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 110985940
N-[2-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 110986629
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylmethoxyethyl)guanidine
CID 111963989
1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 110987566
1-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 110986286
1-(1-benzylpiperidin-4-yl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 110986937
1-(1-benzylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 110986393
1-(1-benzylpiperidin-4-yl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110987549

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine (CID 110986282) is 1-(1-benzylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine is C/N=C(\NCCN1CCCS1(=O)=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine?
The InChIKey is LFPKTZKKCSPLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2S/c1-20-19(21-10-14-24-11-5-15-27(24,25)26)22-18-8-12-23(13-9-18)16-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-16H2,1H3,(H2,20,21,22).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine?
1-(1-benzylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine has a molecular weight of 393.56 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 110986282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).