tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate

C16H33N3O2 — CID 103916751

IUPACtert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate
SMILESCCCCCNCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H33N3O2/c1-5-6-7-8-17-9-10-18-11-13-19(14-12-18)15(20)21-16(2,3)4/h17H,5-14H2,1-4H3
InChIKeySTPSAVRERWIABG-UHFFFAOYSA-N
MW299.46 g/mol
LogP2.32
Rot. Bonds7

About tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate (PubChem CID 103916751) has the molecular formula C16H33N3O2 and a molecular weight of 299.46 g/mol. Its IUPAC name is tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate
PubChem CID103916751
Molecular FormulaC16H33N3O2
Molecular Weight299.46 g/mol
Exact Mass299.26
IUPAC Nametert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate
SMILESCCCCCNCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H33N3O2/c1-5-6-7-8-17-9-10-18-11-13-19(14-12-18)15(20)21-16(2,3)4/h17H,5-14H2,1-4H3
InChIKeySTPSAVRERWIABG-UHFFFAOYSA-N
XLogP2.32
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate
CID 107243538
tert-butyl 4-[2-(ethylamino)ethyl]piperazine-1-carboxylate
CID 107243537
tert-butyl 4-[(pentylamino)methyl]piperidine-1-carboxylate
CID 79697806
4-[2-(nonylamino)ethyl]piperazine-1-carboxylic acid
CID 135379535
tert-butyl 4-[2-(cyclobutylmethylamino)ethyl]piperazine-1-carboxylate
CID 107243510
tert-butyl 4-[3-(2-ethylbutylamino)propyl]piperazine-1-carboxylate
CID 107243487
tert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate
CID 46743121
tert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111152269
tert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate
CID 110397582
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate (CID 103916751) is tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate is CCCCCNCCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate?
The InChIKey is STPSAVRERWIABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2/c1-5-6-7-8-17-9-10-18-11-13-19(14-12-18)15(20)21-16(2,3)4/h17H,5-14H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate has a molecular weight of 299.46 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 103916751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).