tert-butyl 4-[3-(2-ethylbutylamino)propyl]piperazine-1-carboxylate

C18H37N3O2 — CID 107243487

IUPACtert-butyl 4-[3-(2-ethylbutylamino)propyl]piperazine-1-carboxylate
SMILESCCC(CC)CNCCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H37N3O2/c1-6-16(7-2)15-19-9-8-10-20-11-13-21(14-12-20)17(22)23-18(3,4)5/h16,19H,6-15H2,1-5H3
InChIKeyZXBPZBWSMFPSOO-UHFFFAOYSA-N
MW327.51 g/mol
LogP2.95
Rot. Bonds8

About tert-butyl 4-[3-(2-ethylbutylamino)propyl]piperazine-1-carboxylate

tert-butyl 4-[3-(2-ethylbutylamino)propyl]piperazine-1-carboxylate (PubChem CID 107243487) has the molecular formula C18H37N3O2 and a molecular weight of 327.51 g/mol. Its IUPAC name is tert-butyl 4-[3-(2-ethylbutylamino)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2-ethylbutylamino)propyl]piperazine-1-carboxylate
PubChem CID107243487
Molecular FormulaC18H37N3O2
Molecular Weight327.51 g/mol
Exact Mass327.29
IUPAC Nametert-butyl 4-[3-(2-ethylbutylamino)propyl]piperazine-1-carboxylate
SMILESCCC(CC)CNCCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H37N3O2/c1-6-16(7-2)15-19-9-8-10-20-11-13-21(14-12-20)17(22)23-18(3,4)5/h16,19H,6-15H2,1-5H3
InChIKeyZXBPZBWSMFPSOO-UHFFFAOYSA-N
XLogP2.95
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-(2-ethylbutylamino)propyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate
CID 107243538
tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate
CID 103916751
tert-butyl 4-[2-(ethylamino)ethyl]piperazine-1-carboxylate
CID 107243537
tert-butyl 4-[3-(cyclopropylamino)propyl]piperazine-1-carboxylate
CID 107243480
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-[3-(1,1-difluoropropan-2-ylamino)propyl]piperazine-1-carboxylate
CID 107243499
tert-butyl 4-[3-[(4-hydroxyphenyl)methylamino]propyl]piperazine-1-carboxylate
CID 113357996
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl 4-[2-(2-methylpentan-3-ylamino)ethyl]piperazine-1-carboxylate
CID 103781396
tert-butyl 4-[(2-ethylbutylamino)methyl]-4-methylpiperidine-1-carboxylate
CID 107254611
tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2-ethylbutylamino)propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2-ethylbutylamino)propyl]piperazine-1-carboxylate (CID 107243487) is tert-butyl 4-[3-(2-ethylbutylamino)propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2-ethylbutylamino)propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2-ethylbutylamino)propyl]piperazine-1-carboxylate is CCC(CC)CNCCCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-(2-ethylbutylamino)propyl]piperazine-1-carboxylate?
The InChIKey is ZXBPZBWSMFPSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O2/c1-6-16(7-2)15-19-9-8-10-20-11-13-21(14-12-20)17(22)23-18(3,4)5/h16,19H,6-15H2,1-5H3.
What are the key properties of tert-butyl 4-[3-(2-ethylbutylamino)propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(2-ethylbutylamino)propyl]piperazine-1-carboxylate has a molecular weight of 327.51 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2-ethylbutylamino)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 107243487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).