tert-butyl 4-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate

C17H34N4O2 — CID 176580703

IUPACtert-butyl 4-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCN(CCN)CC2)CC1
InChIInChI=1S/C17H34N4O2/c1-17(2,3)23-16(22)21-12-10-20(11-13-21)14-15-4-7-19(8-5-15)9-6-18/h15H,4-14,18H2,1-3H3
InChIKeyBJAYGYHGGLYRTG-UHFFFAOYSA-N
MW326.49 g/mol
LogP1.21
Rot. Bonds4

About tert-butyl 4-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 176580703) has the molecular formula C17H34N4O2 and a molecular weight of 326.49 g/mol. Its IUPAC name is tert-butyl 4-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
PubChem CID176580703
Molecular FormulaC17H34N4O2
Molecular Weight326.49 g/mol
Exact Mass326.27
IUPAC Nametert-butyl 4-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCN(CCN)CC2)CC1
InChIInChI=1S/C17H34N4O2/c1-17(2,3)23-16(22)21-12-10-20(11-13-21)14-15-4-7-19(8-5-15)9-6-18/h15H,4-14,18H2,1-3H3
InChIKeyBJAYGYHGGLYRTG-UHFFFAOYSA-N
XLogP1.21
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111
tert-butyl 4-[[1-(methoxymethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761030
tert-butyl 4-[(4-ethynylpiperidin-1-yl)methyl]piperidine-1-carboxylate
CID 155218615
tert-butyl 4-[(1-cyclohexylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 166459229
tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165
tert-butyl 4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 174199243
tert-butyl 4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 111113950
tert-butyl 4-[[(3R)-3-sulfanylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 147380366
2-methylbutan-2-yl 4-(2-aminoethyl)piperazine-1-carboxylate
CID 129103300
tert-butyl 4-(cyclohex-3-en-1-ylmethyl)piperazine-1-carboxylate
CID 139403745
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-[2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 20641747

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate (CID 176580703) is tert-butyl 4-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2CCN(CCN)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is BJAYGYHGGLYRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2/c1-17(2,3)23-16(22)21-12-10-20(11-13-21)14-15-4-7-19(8-5-15)9-6-18/h15H,4-14,18H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 326.49 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(2-aminoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 176580703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).