tert-butyl 4-[N'-(3-ethoxy-4-methylpentyl)carbamimidoyl]piperazine-1-carboxylate

C18H36N4O3 — CID 111823089

IUPACtert-butyl 4-[N'-(3-ethoxy-4-methylpentyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(CC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)C(C)C
InChIInChI=1S/C18H36N4O3/c1-7-24-15(14(2)3)8-9-20-16(19)21-10-12-22(13-11-21)17(23)25-18(4,5)6/h14-15H,7-13H2,1-6H3,(H2,19,20)
InChIKeyLHKCIEZGXVTUOO-UHFFFAOYSA-N
MW356.51 g/mol
LogP2.31
Rot. Bonds6

About tert-butyl 4-[N'-(3-ethoxy-4-methylpentyl)carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-(3-ethoxy-4-methylpentyl)carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111823089) has the molecular formula C18H36N4O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is tert-butyl 4-[N'-(3-ethoxy-4-methylpentyl)carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-(3-ethoxy-4-methylpentyl)carbamimidoyl]piperazine-1-carboxylate
PubChem CID111823089
Molecular FormulaC18H36N4O3
Molecular Weight356.51 g/mol
Exact Mass356.28
IUPAC Nametert-butyl 4-[N'-(3-ethoxy-4-methylpentyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(CC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)C(C)C
InChIInChI=1S/C18H36N4O3/c1-7-24-15(14(2)3)8-9-20-16(19)21-10-12-22(13-11-21)17(23)25-18(4,5)6/h14-15H,7-13H2,1-6H3,(H2,19,20)
InChIKeyLHKCIEZGXVTUOO-UHFFFAOYSA-N
XLogP2.31
TPSA80.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.31
H-Bond Donors ≤ 51
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

tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110032681
N'-(3-ethoxy-4-methylpentyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 111823098
tert-butyl 4-[N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111074977
tert-butyl 4-[N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111096436
tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate
CID 111068241
tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111068240
tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111803385
tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111063438
tert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate
CID 111089089
tert-butyl 4-(N'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate
CID 111813706
tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111063437
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'-(3-ethoxy-4-methylpentyl)carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-(3-ethoxy-4-methylpentyl)carbamimidoyl]piperazine-1-carboxylate (CID 111823089) is tert-butyl 4-[N'-(3-ethoxy-4-methylpentyl)carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-(3-ethoxy-4-methylpentyl)carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-(3-ethoxy-4-methylpentyl)carbamimidoyl]piperazine-1-carboxylate is CCOC(CC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)C(C)C.
What is the InChIKey of tert-butyl 4-[N'-(3-ethoxy-4-methylpentyl)carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is LHKCIEZGXVTUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4O3/c1-7-24-15(14(2)3)8-9-20-16(19)21-10-12-22(13-11-21)17(23)25-18(4,5)6/h14-15H,7-13H2,1-6H3,(H2,19,20).
What are the key properties of tert-butyl 4-[N'-(3-ethoxy-4-methylpentyl)carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-(3-ethoxy-4-methylpentyl)carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 356.51 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-(3-ethoxy-4-methylpentyl)carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111823089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).