tert-butyl 3-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1-carbonyl]piperidine-1-carboxylate

C21H38N4O4 — CID 55461699

IUPACtert-butyl 3-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCCN(CC)C(=O)CN1CCN(C(=O)C2CCCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C21H38N4O4/c1-6-23(7-2)18(26)16-22-11-13-24(14-12-22)19(27)17-9-8-10-25(15-17)20(28)29-21(3,4)5/h17H,6-16H2,1-5H3
InChIKeySGNCIZJEHWQIBP-UHFFFAOYSA-N
MW410.56 g/mol
LogP1.65
Rot. Bonds5

About tert-butyl 3-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 3-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 55461699) has the molecular formula C21H38N4O4 and a molecular weight of 410.56 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
PubChem CID55461699
Molecular FormulaC21H38N4O4
Molecular Weight410.56 g/mol
Exact Mass410.29
IUPAC Nametert-butyl 3-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCCN(CC)C(=O)CN1CCN(C(=O)C2CCCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C21H38N4O4/c1-6-23(7-2)18(26)16-22-11-13-24(14-12-22)19(27)17-9-8-10-25(15-17)20(28)29-21(3,4)5/h17H,6-16H2,1-5H3
InChIKeySGNCIZJEHWQIBP-UHFFFAOYSA-N
XLogP1.65
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 55591816
tert-butyl 3-(4-aminopiperidine-1-carbonyl)piperidine-1-carboxylate
CID 50986434
tert-butyl 3-(piperazine-1-carbonyl)piperidine-1-carboxylate
CID 50986435
tert-butyl 4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 174199243
tert-butyl 3-(piperidine-1-carbonyl)azetidine-1-carboxylate
CID 166469666
tert-butyl 3-[3-(methylcarbamoyl)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 20614161
tert-butyl 3-pentanoylpiperidine-1-carboxylate
CID 82092945
tert-butyl 3-(2-aminoacetyl)piperidine-1-carboxylate
CID 82386816
tert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate
CID 83488550
tert-butyl (3R)-3-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate;cyclopentane;1-(cyclopentylmethyl)pyrrolidine;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 158915404
tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120
tert-butyl 3-(4-hydroxypiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 129314371

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1-carbonyl]piperidine-1-carboxylate (CID 55461699) is tert-butyl 3-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1-carbonyl]piperidine-1-carboxylate is CCN(CC)C(=O)CN1CCN(C(=O)C2CCCN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl 3-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is SGNCIZJEHWQIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O4/c1-6-23(7-2)18(26)16-22-11-13-24(14-12-22)19(27)17-9-8-10-25(15-17)20(28)29-21(3,4)5/h17H,6-16H2,1-5H3.
What are the key properties of tert-butyl 3-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 3-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 410.56 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 55461699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).