tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate

C15H29N5O3 — CID 111068241

IUPACtert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCN(C)C(=O)CC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H29N5O3/c1-15(2,3)23-14(22)20-10-8-19(9-11-20)13(16)17-7-6-12(21)18(4)5/h6-11H2,1-5H3,(H2,16,17)
InChIKeySPPFKTMQQULVEI-UHFFFAOYSA-N
MW327.43 g/mol
LogP0.33
Rot. Bonds3

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

tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111068241) has the molecular formula C15H29N5O3 and a molecular weight of 327.43 g/mol. Its IUPAC name is tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111068241
Molecular FormulaC15H29N5O3
Molecular Weight327.43 g/mol
Exact Mass327.23
IUPAC Nametert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCN(C)C(=O)CC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H29N5O3/c1-15(2,3)23-14(22)20-10-8-19(9-11-20)13(16)17-7-6-12(21)18(4)5/h6-11H2,1-5H3,(H2,16,17)
InChIKeySPPFKTMQQULVEI-UHFFFAOYSA-N
XLogP0.33
TPSA91.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 50.33
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'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111068240
tert-butyl 4-(N'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate
CID 111813706
tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111067206
tert-butyl 4-[N'-[2-[butyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111802316
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'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111063437
tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110032681
tert-butyl 4-[N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111096436
tert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate
CID 111060197
tert-butyl 4-[N'-(3-ethoxy-4-methylpentyl)carbamimidoyl]piperazine-1-carboxylate
CID 111823089
tert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111078745

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate (CID 111068241) is tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate is CN(C)C(=O)CC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is SPPFKTMQQULVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O3/c1-15(2,3)23-14(22)20-10-8-19(9-11-20)13(16)17-7-6-12(21)18(4)5/h6-11H2,1-5H3,(H2,16,17).
What are the key properties of tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 327.43 g/mol, XLogP of 0.33, 3 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-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111068241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).