tert-butyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate

C15H27N5O3 — CID 111034693

IUPACtert-butyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CC(=O)NC2CC2)CC1
InChIInChI=1S/C15H27N5O3/c1-15(2,3)23-14(22)20-8-6-19(7-9-20)13(16)17-10-12(21)18-11-4-5-11/h11H,4-10H2,1-3H3,(H2,16,17)(H,18,21)
InChIKeyHMNGJVMHFDCDJN-UHFFFAOYSA-N
MW325.41 g/mol
LogP0.13
Rot. Bonds3

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

tert-butyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111034693) has the molecular formula C15H27N5O3 and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111034693
Molecular FormulaC15H27N5O3
Molecular Weight325.41 g/mol
Exact Mass325.21
IUPAC Nametert-butyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CC(=O)NC2CC2)CC1
InChIInChI=1S/C15H27N5O3/c1-15(2,3)23-14(22)20-8-6-19(7-9-20)13(16)17-10-12(21)18-11-4-5-11/h11H,4-10H2,1-3H3,(H2,16,17)(H,18,21)
InChIKeyHMNGJVMHFDCDJN-UHFFFAOYSA-N
XLogP0.13
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 50.13
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'}

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Related Compounds

tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111803385
tert-butyl 4-[N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111089332
tert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate
CID 111089089
2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-cyclopropylacetamide;hydroiodide
CID 111034680
tert-butyl 4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111063054
tert-butyl 4-[N'-[2-cyclopropyl-2-(dimethylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111073285
tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111063438
tert-butyl 4-[N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111089435
tert-butyl 4-(N'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate
CID 111813706
tert-butyl 4-[N'-[(1-ethylcyclopropyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111824567
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate (CID 111034693) is tert-butyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(/C(N)=N/CC(=O)NC2CC2)CC1.
What is the InChIKey of tert-butyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is HMNGJVMHFDCDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O3/c1-15(2,3)23-14(22)20-8-6-19(7-9-20)13(16)17-10-12(21)18-11-4-5-11/h11H,4-10H2,1-3H3,(H2,16,17)(H,18,21).
What are the key properties of tert-butyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 0.13, 3 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-(cyclopropylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111034693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).