tert-butyl 4-(4-piperazin-1-ylbutyl)piperazine-1-carboxylate

C17H34N4O2 — CID 155937636

IUPACtert-butyl 4-(4-piperazin-1-ylbutyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCCN2CCNCC2)CC1
InChIInChI=1S/C17H34N4O2/c1-17(2,3)23-16(22)21-14-12-20(13-15-21)9-5-4-8-19-10-6-18-7-11-19/h18H,4-15H2,1-3H3
InChIKeyASNIOTIPZYKWMN-UHFFFAOYSA-N
MW326.49 g/mol
LogP1.22
Rot. Bonds5

About tert-butyl 4-(4-piperazin-1-ylbutyl)piperazine-1-carboxylate

tert-butyl 4-(4-piperazin-1-ylbutyl)piperazine-1-carboxylate (PubChem CID 155937636) has the molecular formula C17H34N4O2 and a molecular weight of 326.49 g/mol. Its IUPAC name is tert-butyl 4-(4-piperazin-1-ylbutyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-piperazin-1-ylbutyl)piperazine-1-carboxylate
PubChem CID155937636
Molecular FormulaC17H34N4O2
Molecular Weight326.49 g/mol
Exact Mass326.27
IUPAC Nametert-butyl 4-(4-piperazin-1-ylbutyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCCN2CCNCC2)CC1
InChIInChI=1S/C17H34N4O2/c1-17(2,3)23-16(22)21-14-12-20(13-15-21)9-5-4-8-19-10-6-18-7-11-19/h18H,4-15H2,1-3H3
InChIKeyASNIOTIPZYKWMN-UHFFFAOYSA-N
XLogP1.22
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl piperazine-1-carboxylate
CID 143452
tert-Butyl 4-(2-(methylamino)ethyl)piperazine-1-carboxylate
CID 23081391
4-(4-Amino-butyl)-piperazine-1-carboxylic acid tert-butyl ester
CID 4461442
tert-Butyl 4-(piperidin-4-yl)piperazine-1-carboxylate
CID 17750356
tert-Butyl 4-(piperazin-1-yl)piperidine-1-carboxylate--hydrogen chloride (1/1)
CID 17750357
tert-Butyl 4-(piperazin-1-yl)piperidine-1-carboxylate
CID 17750358
(S)-2-Ethylpiperazine, N1-BOC protected
CID 17750462
tert-Butyl 2-ethylpiperazine-1-carboxylate
CID 18004789
Tert-butyl 4-(piperazine-1-carbonyl)piperazine-1-carboxylate
CID 18432746
Tert-butyl 4-[2-(piperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 19420472
Tert-butyl 4-(2-(piperazin-1-yl)ethyl)piperidine-1-carboxylate
CID 19602955
tert-Butyl 3-ethylpiperazine-1-carboxylate
CID 22219867

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-piperazin-1-ylbutyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-piperazin-1-ylbutyl)piperazine-1-carboxylate (CID 155937636) is tert-butyl 4-(4-piperazin-1-ylbutyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-piperazin-1-ylbutyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-piperazin-1-ylbutyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCCN2CCNCC2)CC1.
What is the InChIKey of tert-butyl 4-(4-piperazin-1-ylbutyl)piperazine-1-carboxylate?
The InChIKey is ASNIOTIPZYKWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2/c1-17(2,3)23-16(22)21-14-12-20(13-15-21)9-5-4-8-19-10-6-18-7-11-19/h18H,4-15H2,1-3H3.
What are the key properties of tert-butyl 4-(4-piperazin-1-ylbutyl)piperazine-1-carboxylate?
tert-butyl 4-(4-piperazin-1-ylbutyl)piperazine-1-carboxylate has a molecular weight of 326.49 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-piperazin-1-ylbutyl)piperazine-1-carboxylate is sourced from PubChem (CID 155937636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).