tert-butyl 4-[N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]piperazine-1-carboxylate

C17H28N4O3S — CID 111823945

IUPACtert-butyl 4-[N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CC(C)(O)c2ccsc2)CC1
InChIInChI=1S/C17H28N4O3S/c1-16(2,3)24-15(22)21-8-6-20(7-9-21)14(18)19-12-17(4,23)13-5-10-25-11-13/h5,10-11,23H,6-9,12H2,1-4H3,(H2,18,19)
InChIKeyHZGNXGXKWBNBBK-UHFFFAOYSA-N
MW368.50 g/mol
LogP1.82
Rot. Bonds3

About tert-butyl 4-[N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111823945) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is tert-butyl 4-[N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
PubChem CID111823945
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC Nametert-butyl 4-[N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CC(C)(O)c2ccsc2)CC1
InChIInChI=1S/C17H28N4O3S/c1-16(2,3)24-15(22)21-8-6-20(7-9-21)14(18)19-12-17(4,23)13-5-10-25-11-13/h5,10-11,23H,6-9,12H2,1-4H3,(H2,18,19)
InChIKeyHZGNXGXKWBNBBK-UHFFFAOYSA-N
XLogP1.82
TPSA91.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N'-(2-hydroxy-2-thiophen-3-ylpropyl)morpholine-4-carboximidamide;hydroiodide
CID 111823918
N'-(2-hydroxy-2-thiophen-3-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119148462
4-(4-chlorophenyl)-N'-(2-hydroxy-2-thiophen-3-ylpropyl)piperazine-1-carboximidamide
CID 111823913
tert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate
CID 111089089
tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
tert-butyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111028205
tert-butyl 4-[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111820088
tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111079463
tert-butyl 4-[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025233
tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111063438
tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111024926
tert-butyl 4-[N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044316

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]piperazine-1-carboxylate (CID 111823945) is tert-butyl 4-[N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(/C(N)=N/CC(C)(O)c2ccsc2)CC1.
What is the InChIKey of tert-butyl 4-[N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is HZGNXGXKWBNBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-16(2,3)24-15(22)21-8-6-20(7-9-21)14(18)19-12-17(4,23)13-5-10-25-11-13/h5,10-11,23H,6-9,12H2,1-4H3,(H2,18,19).
What are the key properties of tert-butyl 4-[N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 368.50 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111823945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).