tert-butyl (NE)-N-[amino(piperazin-1-yl)methylidene]carbamate

C10H20N4O2 — CID 22629436

IUPACtert-butyl (NE)-N-[amino(piperazin-1-yl)methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\N)N1CCNCC1
InChIInChI=1S/C10H20N4O2/c1-10(2,3)16-9(15)13-8(11)14-6-4-12-5-7-14/h12H,4-7H2,1-3H3,(H2,11,13,15)
InChIKeyBDNICXBJLLVMMG-UHFFFAOYSA-N
MW228.30 g/mol
LogP0.14
Rot. Bonds

About tert-butyl (NE)-N-[amino(piperazin-1-yl)methylidene]carbamate

tert-butyl (NE)-N-[amino(piperazin-1-yl)methylidene]carbamate (PubChem CID 22629436) has the molecular formula C10H20N4O2 and a molecular weight of 228.30 g/mol. Its IUPAC name is tert-butyl (NE)-N-[amino(piperazin-1-yl)methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[amino(piperazin-1-yl)methylidene]carbamate
PubChem CID22629436
Molecular FormulaC10H20N4O2
Molecular Weight228.30 g/mol
Exact Mass228.16
IUPAC Nametert-butyl (NE)-N-[amino(piperazin-1-yl)methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\N)N1CCNCC1
InChIInChI=1S/C10H20N4O2/c1-10(2,3)16-9(15)13-8(11)14-6-4-12-5-7-14/h12H,4-7H2,1-3H3,(H2,11,13,15)
InChIKeyBDNICXBJLLVMMG-UHFFFAOYSA-N
XLogP0.14
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[amino(piperazin-1-yl)methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[amino(piperazin-1-yl)methylidene]carbamate (CID 22629436) is tert-butyl (NE)-N-[amino(piperazin-1-yl)methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[amino(piperazin-1-yl)methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[amino(piperazin-1-yl)methylidene]carbamate is CC(C)(C)OC(=O)/N=C(\N)N1CCNCC1.
What is the InChIKey of tert-butyl (NE)-N-[amino(piperazin-1-yl)methylidene]carbamate?
The InChIKey is BDNICXBJLLVMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O2/c1-10(2,3)16-9(15)13-8(11)14-6-4-12-5-7-14/h12H,4-7H2,1-3H3,(H2,11,13,15).
What are the key properties of tert-butyl (NE)-N-[amino(piperazin-1-yl)methylidene]carbamate?
tert-butyl (NE)-N-[amino(piperazin-1-yl)methylidene]carbamate has a molecular weight of 228.30 g/mol, XLogP of 0.14, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[amino(piperazin-1-yl)methylidene]carbamate is sourced from PubChem (CID 22629436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).