tert-butyl 4-(4-hexyl-1-methylpiperidin-4-yl)piperazine-1-carboxylate

C21H41N3O2 — CID 71134900

IUPACtert-butyl 4-(4-hexyl-1-methylpiperidin-4-yl)piperazine-1-carboxylate
SMILESCCCCCCC1(N2CCN(C(=O)OC(C)(C)C)CC2)CCN(C)CC1
InChIInChI=1S/C21H41N3O2/c1-6-7-8-9-10-21(11-13-22(5)14-12-21)24-17-15-23(16-18-24)19(25)26-20(2,3)4/h6-18H2,1-5H3
InChIKeyVCWYPQOGMNVMAA-UHFFFAOYSA-N
MW367.58 g/mol
LogP3.97
Rot. Bonds6

About tert-butyl 4-(4-hexyl-1-methylpiperidin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(4-hexyl-1-methylpiperidin-4-yl)piperazine-1-carboxylate (PubChem CID 71134900) has the molecular formula C21H41N3O2 and a molecular weight of 367.58 g/mol. Its IUPAC name is tert-butyl 4-(4-hexyl-1-methylpiperidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-hexyl-1-methylpiperidin-4-yl)piperazine-1-carboxylate
PubChem CID71134900
Molecular FormulaC21H41N3O2
Molecular Weight367.58 g/mol
Exact Mass367.32
IUPAC Nametert-butyl 4-(4-hexyl-1-methylpiperidin-4-yl)piperazine-1-carboxylate
SMILESCCCCCCC1(N2CCN(C(=O)OC(C)(C)C)CC2)CCN(C)CC1
InChIInChI=1S/C21H41N3O2/c1-6-7-8-9-10-21(11-13-22(5)14-12-21)24-17-15-23(16-18-24)19(25)26-20(2,3)4/h6-18H2,1-5H3
InChIKeyVCWYPQOGMNVMAA-UHFFFAOYSA-N
XLogP3.97
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.58
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(4-hexyl-1-methylpiperidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-hexyl-1-methylpiperidin-4-yl)piperazine-1-carboxylate (CID 71134900) is tert-butyl 4-(4-hexyl-1-methylpiperidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-hexyl-1-methylpiperidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-hexyl-1-methylpiperidin-4-yl)piperazine-1-carboxylate is CCCCCCC1(N2CCN(C(=O)OC(C)(C)C)CC2)CCN(C)CC1.
What is the InChIKey of tert-butyl 4-(4-hexyl-1-methylpiperidin-4-yl)piperazine-1-carboxylate?
The InChIKey is VCWYPQOGMNVMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3O2/c1-6-7-8-9-10-21(11-13-22(5)14-12-21)24-17-15-23(16-18-24)19(25)26-20(2,3)4/h6-18H2,1-5H3.
What are the key properties of tert-butyl 4-(4-hexyl-1-methylpiperidin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(4-hexyl-1-methylpiperidin-4-yl)piperazine-1-carboxylate has a molecular weight of 367.58 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-hexyl-1-methylpiperidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 71134900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).