N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide

C20H36IN5OS — CID 111367388

IUPACN-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCC(O)CC1)N1CCN(Cc2cccs2)CC1.I
InChIInChI=1S/C20H35N5OS.HI/c1-2-21-20(22-8-4-9-23-10-6-18(26)7-11-23)25-14-12-24(13-15-25)17-19-5-3-16-27-19;/h3,5,16,18,26H,2,4,6-15,17H2,1H3,(H,21,22);1H
InChIKeyFFYADYWIYSFCFB-UHFFFAOYSA-N
MW521.51 g/mol
LogP2.30
Rot. Bonds7

About N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111367388) has the molecular formula C20H36IN5OS and a molecular weight of 521.51 g/mol. Its IUPAC name is N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111367388
Molecular FormulaC20H36IN5OS
Molecular Weight521.51 g/mol
Exact Mass521.17
IUPAC NameN-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCC(O)CC1)N1CCN(Cc2cccs2)CC1.I
InChIInChI=1S/C20H35N5OS.HI/c1-2-21-20(22-8-4-9-23-10-6-18(26)7-11-23)25-14-12-24(13-15-25)17-19-5-3-16-27-19;/h3,5,16,18,26H,2,4,6-15,17H2,1H3,(H,21,22);1H
InChIKeyFFYADYWIYSFCFB-UHFFFAOYSA-N
XLogP2.30
TPSA54.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-phenoxyethyl)piperazine-1-carboximidamide
CID 111363367
N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 111367345
N-ethyl-4-(furan-2-carbonyl)-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111168186
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242480
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133548
4-benzyl-N-ethyl-N'-(3-morpholin-4-ylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 110959850
N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955429
N-ethyl-3-(methoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736932
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide
CID 110983612
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]piperazine-1-carboximidamide
CID 111264177
methyl 1-[N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252975
4-benzyl-N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboximidamide
CID 110959693

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide (CID 111367388) is N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCN1CCC(O)CC1)N1CCN(Cc2cccs2)CC1.I.
What is the InChIKey of N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is FFYADYWIYSFCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5OS.HI/c1-2-21-20(22-8-4-9-23-10-6-18(26)7-11-23)25-14-12-24(13-15-25)17-19-5-3-16-27-19;/h3,5,16,18,26H,2,4,6-15,17H2,1H3,(H,21,22);1H.
What are the key properties of N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 521.51 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111367388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).