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

C17H33N5O2 — CID 111073285

IUPACtert-butyl 4-[N'-[2-cyclopropyl-2-(dimethylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCN(C)C(C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)C1CC1
InChIInChI=1S/C17H33N5O2/c1-17(2,3)24-16(23)22-10-8-21(9-11-22)15(18)19-12-14(20(4)5)13-6-7-13/h13-14H,6-12H2,1-5H3,(H2,18,19)
InChIKeyQEWQIOIXOZBEBE-UHFFFAOYSA-N
MW339.48 g/mol
LogP1.19
Rot. Bonds4

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

tert-butyl 4-[N'-[2-cyclopropyl-2-(dimethylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111073285) has the molecular formula C17H33N5O2 and a molecular weight of 339.48 g/mol. Its IUPAC name is tert-butyl 4-[N'-[2-cyclopropyl-2-(dimethylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[2-cyclopropyl-2-(dimethylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111073285
Molecular FormulaC17H33N5O2
Molecular Weight339.48 g/mol
Exact Mass339.26
IUPAC Nametert-butyl 4-[N'-[2-cyclopropyl-2-(dimethylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCN(C)C(C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)C1CC1
InChIInChI=1S/C17H33N5O2/c1-17(2,3)24-16(23)22-10-8-21(9-11-22)15(18)19-12-14(20(4)5)13-6-7-13/h13-14H,6-12H2,1-5H3,(H2,18,19)
InChIKeyQEWQIOIXOZBEBE-UHFFFAOYSA-N
XLogP1.19
TPSA74.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 51.19
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-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate
CID 111089089
tert-butyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111028205
tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate
CID 111068241
tert-butyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111034693
tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110032681
tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111068240
tert-butyl 4-[N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111055140
tert-butyl 4-[N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111099187
N'-[2-cyclohexyl-2-(dimethylamino)ethyl]thiomorpholine-4-carboximidamide
CID 111056223
tert-butyl 4-[N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111070477
tert-butyl 4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111063054
tert-butyl 4-[N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111096436

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[2-cyclopropyl-2-(dimethylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[2-cyclopropyl-2-(dimethylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate (CID 111073285) is tert-butyl 4-[N'-[2-cyclopropyl-2-(dimethylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[2-cyclopropyl-2-(dimethylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[2-cyclopropyl-2-(dimethylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate is CN(C)C(C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)C1CC1.
What is the InChIKey of tert-butyl 4-[N'-[2-cyclopropyl-2-(dimethylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is QEWQIOIXOZBEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O2/c1-17(2,3)24-16(23)22-10-8-21(9-11-22)15(18)19-12-14(20(4)5)13-6-7-13/h13-14H,6-12H2,1-5H3,(H2,18,19).
What are the key properties of tert-butyl 4-[N'-[2-cyclopropyl-2-(dimethylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[2-cyclopropyl-2-(dimethylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[2-cyclopropyl-2-(dimethylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111073285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).