tert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate

C16H32N4O3 — CID 111089089

IUPACtert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCCC(O)(CC)C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H32N4O3/c1-6-16(22,7-2)12-18-13(17)19-8-10-20(11-9-19)14(21)23-15(3,4)5/h22H,6-12H2,1-5H3,(H2,17,18)
InChIKeyGFUODSZKDSGKPX-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.40
Rot. Bonds4

About tert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111089089) has the molecular formula C16H32N4O3 and a molecular weight of 328.46 g/mol. Its IUPAC name is tert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate
PubChem CID111089089
Molecular FormulaC16H32N4O3
Molecular Weight328.46 g/mol
Exact Mass328.25
IUPAC Nametert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCCC(O)(CC)C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H32N4O3/c1-6-16(22,7-2)12-18-13(17)19-8-10-20(11-9-19)14(21)23-15(3,4)5/h22H,6-12H2,1-5H3,(H2,17,18)
InChIKeyGFUODSZKDSGKPX-UHFFFAOYSA-N
XLogP1.40
TPSA91.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.40
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'}

Analyze tert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[N'-[(1-ethylcyclopropyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111824567
tert-butyl 4-[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111070477
tert-butyl 4-[N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111055140
tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111063438
tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111803385
tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
tert-butyl 4-[N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111823945
tert-butyl 4-(N'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate
CID 111813706
tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate
CID 111068241
tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111063437
tert-butyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111034693
tert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025840

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate (CID 111089089) is tert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate is CCC(O)(CC)C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is GFUODSZKDSGKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O3/c1-6-16(22,7-2)12-18-13(17)19-8-10-20(11-9-19)14(21)23-15(3,4)5/h22H,6-12H2,1-5H3,(H2,17,18).
What are the key properties of tert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 328.46 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111089089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).