tert-butyl 4-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate

C22H34N4O4 — CID 34197048

IUPACtert-butyl 4-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCN(CC)C(=O)c1cccc(NC(=O)CN2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C22H34N4O4/c1-6-25(7-2)20(28)17-9-8-10-18(15-17)23-19(27)16-24-11-13-26(14-12-24)21(29)30-22(3,4)5/h8-10,15H,6-7,11-14,16H2,1-5H3,(H,23,27)
InChIKeyGHQSYBVGWLUDSY-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.66
Rot. Bonds6

About tert-butyl 4-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 34197048) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID34197048
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC Nametert-butyl 4-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCN(CC)C(=O)c1cccc(NC(=O)CN2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C22H34N4O4/c1-6-25(7-2)20(28)17-9-8-10-18(15-17)23-19(27)16-24-11-13-26(14-12-24)21(29)30-22(3,4)5/h8-10,15H,6-7,11-14,16H2,1-5H3,(H,23,27)
InChIKeyGHQSYBVGWLUDSY-UHFFFAOYSA-N
XLogP2.66
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-3-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]benzamide
CID 32610918
tert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171130205
tert-butyl 4-[(3-acetamidophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate
CID 170985373
N,N-diethyl-3-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzamide
CID 8596359
3-[[2-[4-(azepane-1-carbonyl)piperidin-1-yl]acetyl]amino]-N,N-diethylbenzamide
CID 26666862
3-[[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-N,N-diethylbenzamide
CID 46614906
tert-butyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171327727
tert-butyl N-[2-[3-(diethylcarbamoyl)anilino]ethyl]carbamate
CID 113268202
tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 51123070
N,N'-bis[3-(diethylcarbamoyl)phenyl]decanediamide
CID 17194651
N,N-diethyl-3-[[2-(prop-2-ynylamino)acetyl]amino]benzamide
CID 78913226
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)acetate
CID 8560767

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate (CID 34197048) is tert-butyl 4-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate is CCN(CC)C(=O)c1cccc(NC(=O)CN2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is GHQSYBVGWLUDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O4/c1-6-25(7-2)20(28)17-9-8-10-18(15-17)23-19(27)16-24-11-13-26(14-12-24)21(29)30-22(3,4)5/h8-10,15H,6-7,11-14,16H2,1-5H3,(H,23,27).
What are the key properties of tert-butyl 4-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 34197048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).