tert-butyl 4-[2-(5-methylhexan-2-ylamino)ethyl]piperazine-1-carboxylate

C18H37N3O2 — CID 107243559

IUPACtert-butyl 4-[2-(5-methylhexan-2-ylamino)ethyl]piperazine-1-carboxylate
SMILESCC(C)CCC(C)NCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H37N3O2/c1-15(2)7-8-16(3)19-9-10-20-11-13-21(14-12-20)17(22)23-18(4,5)6/h15-16,19H,7-14H2,1-6H3
InChIKeyXMMDACAGCSVKPY-UHFFFAOYSA-N
MW327.51 g/mol
LogP2.95
Rot. Bonds7

About tert-butyl 4-[2-(5-methylhexan-2-ylamino)ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(5-methylhexan-2-ylamino)ethyl]piperazine-1-carboxylate (PubChem CID 107243559) has the molecular formula C18H37N3O2 and a molecular weight of 327.51 g/mol. Its IUPAC name is tert-butyl 4-[2-(5-methylhexan-2-ylamino)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(5-methylhexan-2-ylamino)ethyl]piperazine-1-carboxylate
PubChem CID107243559
Molecular FormulaC18H37N3O2
Molecular Weight327.51 g/mol
Exact Mass327.29
IUPAC Nametert-butyl 4-[2-(5-methylhexan-2-ylamino)ethyl]piperazine-1-carboxylate
SMILESCC(C)CCC(C)NCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H37N3O2/c1-15(2)7-8-16(3)19-9-10-20-11-13-21(14-12-20)17(22)23-18(4,5)6/h15-16,19H,7-14H2,1-6H3
InChIKeyXMMDACAGCSVKPY-UHFFFAOYSA-N
XLogP2.95
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

Analyze tert-butyl 4-[2-(5-methylhexan-2-ylamino)ethyl]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-(2-methylpentan-3-ylamino)ethyl]piperazine-1-carboxylate
CID 103781396
tert-butyl 4-[2-(ethylamino)ethyl]piperazine-1-carboxylate
CID 107243537
tert-butyl 4-[2-methyl-4-(methylamino)butyl]piperazine-1-carboxylate
CID 166459047
tert-butyl 4-[3-[bis(2-methylpropyl)amino]propyl]piperazine-1-carboxylate
CID 121362451
tert-butyl 3-[(5-methylhexan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 104538164
tert-butyl 4-[3-(1,1-difluoropropan-2-ylamino)propyl]piperazine-1-carboxylate
CID 107243499
tert-butyl 4-[3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110979190
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-[2-[(3-propan-2-ylcyclobutyl)amino]ethyl]piperazine-1-carboxylate
CID 103578415
tert-butyl 4-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111181092
tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate
CID 107243538
tert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate
CID 110397582

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(5-methylhexan-2-ylamino)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(5-methylhexan-2-ylamino)ethyl]piperazine-1-carboxylate (CID 107243559) is tert-butyl 4-[2-(5-methylhexan-2-ylamino)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(5-methylhexan-2-ylamino)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(5-methylhexan-2-ylamino)ethyl]piperazine-1-carboxylate is CC(C)CCC(C)NCCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(5-methylhexan-2-ylamino)ethyl]piperazine-1-carboxylate?
The InChIKey is XMMDACAGCSVKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O2/c1-15(2)7-8-16(3)19-9-10-20-11-13-21(14-12-20)17(22)23-18(4,5)6/h15-16,19H,7-14H2,1-6H3.
What are the key properties of tert-butyl 4-[2-(5-methylhexan-2-ylamino)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(5-methylhexan-2-ylamino)ethyl]piperazine-1-carboxylate has a molecular weight of 327.51 g/mol, XLogP of 2.95, 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-(5-methylhexan-2-ylamino)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 107243559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).