tert-butyl N-[3-[2-(1-piperazin-1-ylpropyl)piperazin-1-yl]propyl]carbamate

C19H39N5O2 — CID 155392067

IUPACtert-butyl N-[3-[2-(1-piperazin-1-ylpropyl)piperazin-1-yl]propyl]carbamate
SMILESCCC(C1CNCCN1CCCNC(=O)OC(C)(C)C)N1CCNCC1
InChIInChI=1S/C19H39N5O2/c1-5-16(24-12-8-20-9-13-24)17-15-21-10-14-23(17)11-6-7-22-18(25)26-19(2,3)4/h16-17,20-21H,5-15H2,1-4H3,(H,22,25)
InChIKeyOVWPWBIVHFARNL-UHFFFAOYSA-N
MW369.55 g/mol
LogP0.86
Rot. Bonds7

About tert-butyl N-[3-[2-(1-piperazin-1-ylpropyl)piperazin-1-yl]propyl]carbamate

tert-butyl N-[3-[2-(1-piperazin-1-ylpropyl)piperazin-1-yl]propyl]carbamate (PubChem CID 155392067) has the molecular formula C19H39N5O2 and a molecular weight of 369.55 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(1-piperazin-1-ylpropyl)piperazin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(1-piperazin-1-ylpropyl)piperazin-1-yl]propyl]carbamate
PubChem CID155392067
Molecular FormulaC19H39N5O2
Molecular Weight369.55 g/mol
Exact Mass369.31
IUPAC Nametert-butyl N-[3-[2-(1-piperazin-1-ylpropyl)piperazin-1-yl]propyl]carbamate
SMILESCCC(C1CNCCN1CCCNC(=O)OC(C)(C)C)N1CCNCC1
InChIInChI=1S/C19H39N5O2/c1-5-16(24-12-8-20-9-13-24)17-15-21-10-14-23(17)11-6-7-22-18(25)26-19(2,3)4/h16-17,20-21H,5-15H2,1-4H3,(H,22,25)
InChIKeyOVWPWBIVHFARNL-UHFFFAOYSA-N
XLogP0.86
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(1-piperazin-1-ylpropyl)piperazin-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(1-piperazin-1-ylpropyl)piperazin-1-yl]propyl]carbamate (CID 155392067) is tert-butyl N-[3-[2-(1-piperazin-1-ylpropyl)piperazin-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(1-piperazin-1-ylpropyl)piperazin-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(1-piperazin-1-ylpropyl)piperazin-1-yl]propyl]carbamate is CCC(C1CNCCN1CCCNC(=O)OC(C)(C)C)N1CCNCC1.
What is the InChIKey of tert-butyl N-[3-[2-(1-piperazin-1-ylpropyl)piperazin-1-yl]propyl]carbamate?
The InChIKey is OVWPWBIVHFARNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5O2/c1-5-16(24-12-8-20-9-13-24)17-15-21-10-14-23(17)11-6-7-22-18(25)26-19(2,3)4/h16-17,20-21H,5-15H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl N-[3-[2-(1-piperazin-1-ylpropyl)piperazin-1-yl]propyl]carbamate?
tert-butyl N-[3-[2-(1-piperazin-1-ylpropyl)piperazin-1-yl]propyl]carbamate has a molecular weight of 369.55 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(1-piperazin-1-ylpropyl)piperazin-1-yl]propyl]carbamate is sourced from PubChem (CID 155392067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).