ethyl 4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]piperazine-1-carboxylate

C20H26N4O5 — CID 108873457

IUPACethyl 4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Nc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)CC1
InChIInChI=1S/C20H26N4O5/c1-5-29-19(28)23-10-8-22(9-11-23)18(27)21-13-6-7-14-15(12-13)17(26)24(16(14)25)20(2,3)4/h6-7,12H,5,8-11H2,1-4H3,(H,21,27)
InChIKeyDTWSUCBSQYIRQR-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.39
Rot. Bonds2

About ethyl 4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]piperazine-1-carboxylate

ethyl 4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]piperazine-1-carboxylate (PubChem CID 108873457) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl 4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]piperazine-1-carboxylate
PubChem CID108873457
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Nameethyl 4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Nc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)CC1
InChIInChI=1S/C20H26N4O5/c1-5-29-19(28)23-10-8-22(9-11-23)18(27)21-13-6-7-14-15(12-13)17(26)24(16(14)25)20(2,3)4/h6-7,12H,5,8-11H2,1-4H3,(H,21,27)
InChIKeyDTWSUCBSQYIRQR-UHFFFAOYSA-N
XLogP2.39
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]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

Related Compounds

ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
ethyl 4-(quinoxalin-6-ylcarbamoyl)piperazine-1-carboxylate
CID 798084
tert-butyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 46743132
N-(2-aminoethyl)-N-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]acetamide
CID 108873405
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-prop-2-enylurea
CID 108873345
ethyl 4-[(1-methylindazol-6-yl)carbamoyl]piperazine-1-carboxylate
CID 72889347
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(4-tert-butylphenyl)urea
CID 108873381
4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzamide
CID 108873391
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(2,4,6-trimethylphenyl)urea
CID 108873240
N-(2-methyl-1,3-dioxoisoindol-5-yl)morpholine-4-carboxamide
CID 24664341
[4-[4-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929657
1-(2-tert-butyl-1,3-dioxoisoindol-5-yl)-3-(3-methylbutyl)urea
CID 108873443

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]piperazine-1-carboxylate (CID 108873457) is ethyl 4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Nc2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)CC1.
What is the InChIKey of ethyl 4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]piperazine-1-carboxylate?
The InChIKey is DTWSUCBSQYIRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-5-29-19(28)23-10-8-22(9-11-23)18(27)21-13-6-7-14-15(12-13)17(26)24(16(14)25)20(2,3)4/h6-7,12H,5,8-11H2,1-4H3,(H,21,27).
What are the key properties of ethyl 4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]piperazine-1-carboxylate?
ethyl 4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]piperazine-1-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-tert-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108873457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).