tert-butyl 2-[4-[(4-piperazin-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]acetate

C21H40N4O2 — CID 163378049

IUPACtert-butyl 2-[4-[(4-piperazin-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC(CN2CCC(N3CCNCC3)CC2)CC1
InChIInChI=1S/C21H40N4O2/c1-21(2,3)27-20(26)17-24-10-4-18(5-11-24)16-23-12-6-19(7-13-23)25-14-8-22-9-15-25/h18-19,22H,4-17H2,1-3H3
InChIKeyQJCAAEJTEVVNKM-UHFFFAOYSA-N
MW380.58 g/mol
LogP1.41
Rot. Bonds5

About tert-butyl 2-[4-[(4-piperazin-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]acetate

tert-butyl 2-[4-[(4-piperazin-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]acetate (PubChem CID 163378049) has the molecular formula C21H40N4O2 and a molecular weight of 380.58 g/mol. Its IUPAC name is tert-butyl 2-[4-[(4-piperazin-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(4-piperazin-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]acetate
PubChem CID163378049
Molecular FormulaC21H40N4O2
Molecular Weight380.58 g/mol
Exact Mass380.32
IUPAC Nametert-butyl 2-[4-[(4-piperazin-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC(CN2CCC(N3CCNCC3)CC2)CC1
InChIInChI=1S/C21H40N4O2/c1-21(2,3)27-20(26)17-24-10-4-18(5-11-24)16-23-12-6-19(7-13-23)25-14-8-22-9-15-25/h18-19,22H,4-17H2,1-3H3
InChIKeyQJCAAEJTEVVNKM-UHFFFAOYSA-N
XLogP1.41
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate
CID 90717015
benzyl 4-[1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate
CID 163378131
N-tert-butyl-2-[2-[4-[(4-piperazin-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]ethoxy]acetamide
CID 172511665
tert-butyl 2-[4-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetate
CID 118026423
tert-butyl 2-[4-(aminomethyl)piperidin-1-yl]acetate;ethane
CID 142118025
4-tert-butyl-1-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperidine
CID 176760528
tert-butyl 4-piperazin-1-ylpiperidine-1-carboxylate;dihydrochloride
CID 68579096
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate;1,5-diazacyclododecane;1,4,8,12-tetrazacyclopentadecane;1,4,8,11-tetrazacyclotetradecane;1,4,7,10-tetrazacyclotridecane
CID 167628059
tert-butyl 2-[9-(2-piperidin-4-ylethyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetate
CID 22975802
tert-butyl 2-[4-(4-methyl-2-oxopent-3-enyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 70971706
tert-butyl 4-[(1-cyclohexylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 166459229
tert-butyl 3-piperazin-1-ylpyrrolidine-1-carboxylate
CID 53216205

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(4-piperazin-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[(4-piperazin-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]acetate (CID 163378049) is tert-butyl 2-[4-[(4-piperazin-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(4-piperazin-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[(4-piperazin-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCC(CN2CCC(N3CCNCC3)CC2)CC1.
What is the InChIKey of tert-butyl 2-[4-[(4-piperazin-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]acetate?
The InChIKey is QJCAAEJTEVVNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O2/c1-21(2,3)27-20(26)17-24-10-4-18(5-11-24)16-23-12-6-19(7-13-23)25-14-8-22-9-15-25/h18-19,22H,4-17H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[(4-piperazin-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]acetate?
tert-butyl 2-[4-[(4-piperazin-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]acetate has a molecular weight of 380.58 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(4-piperazin-1-ylpiperidin-1-yl)methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 163378049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).