tert-butyl 4-[[1-(4-aminocyclohexyl)piperidin-4-yl]methyl]piperazine-1-carboxylate

C21H40N4O2 — CID 155321902

IUPACtert-butyl 4-[[1-(4-aminocyclohexyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCN(C3CCC(N)CC3)CC2)CC1
InChIInChI=1S/C21H40N4O2/c1-21(2,3)27-20(26)25-14-12-23(13-15-25)16-17-8-10-24(11-9-17)19-6-4-18(22)5-7-19/h17-19H,4-16,22H2,1-3H3
InChIKeyNUNAVSQUBMTTPM-UHFFFAOYSA-N
MW380.58 g/mol
LogP2.52
Rot. Bonds3

About tert-butyl 4-[[1-(4-aminocyclohexyl)piperidin-4-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-(4-aminocyclohexyl)piperidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 155321902) has the molecular formula C21H40N4O2 and a molecular weight of 380.58 g/mol. Its IUPAC name is tert-butyl 4-[[1-(4-aminocyclohexyl)piperidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(4-aminocyclohexyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
PubChem CID155321902
Molecular FormulaC21H40N4O2
Molecular Weight380.58 g/mol
Exact Mass380.32
IUPAC Nametert-butyl 4-[[1-(4-aminocyclohexyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCN(C3CCC(N)CC3)CC2)CC1
InChIInChI=1S/C21H40N4O2/c1-21(2,3)27-20(26)25-14-12-23(13-15-25)16-17-8-10-24(11-9-17)19-6-4-18(22)5-7-19/h17-19H,4-16,22H2,1-3H3
InChIKeyNUNAVSQUBMTTPM-UHFFFAOYSA-N
XLogP2.52
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[1-(4-aminocyclohexyl)piperidin-4-yl]methyl]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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(4-aminocyclohexyl)piperidin-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(4-aminocyclohexyl)piperidin-4-yl]methyl]piperazine-1-carboxylate (CID 155321902) is tert-butyl 4-[[1-(4-aminocyclohexyl)piperidin-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(4-aminocyclohexyl)piperidin-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(4-aminocyclohexyl)piperidin-4-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2CCN(C3CCC(N)CC3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[1-(4-aminocyclohexyl)piperidin-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is NUNAVSQUBMTTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O2/c1-21(2,3)27-20(26)25-14-12-23(13-15-25)16-17-8-10-24(11-9-17)19-6-4-18(22)5-7-19/h17-19H,4-16,22H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-(4-aminocyclohexyl)piperidin-4-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-(4-aminocyclohexyl)piperidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 380.58 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(4-aminocyclohexyl)piperidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 155321902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).