ethyl 4-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperazine-1-carboxylate

C22H21N3O5 — CID 1201934

IUPACethyl 4-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1
InChIInChI=1S/C22H21N3O5/c1-2-30-22(29)24-13-11-23(12-14-24)19(26)15-7-9-16(10-8-15)25-20(27)17-5-3-4-6-18(17)21(25)28/h3-10H,2,11-14H2,1H3
InChIKeyFDNCPRCPMYBINI-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.40
Rot. Bonds3

About ethyl 4-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperazine-1-carboxylate

ethyl 4-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperazine-1-carboxylate (PubChem CID 1201934) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is ethyl 4-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperazine-1-carboxylate
PubChem CID1201934
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Nameethyl 4-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1
InChIInChI=1S/C22H21N3O5/c1-2-30-22(29)24-13-11-23(12-14-24)19(26)15-7-9-16(10-8-15)25-20(27)17-5-3-4-6-18(17)21(25)28/h3-10H,2,11-14H2,1H3
InChIKeyFDNCPRCPMYBINI-UHFFFAOYSA-N
XLogP2.40
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperazine-1-carboxylate (CID 1201934) is ethyl 4-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperazine-1-carboxylate?
The InChIKey is FDNCPRCPMYBINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-2-30-22(29)24-13-11-23(12-14-24)19(26)15-7-9-16(10-8-15)25-20(27)17-5-3-4-6-18(17)21(25)28/h3-10H,2,11-14H2,1H3.
What are the key properties of ethyl 4-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperazine-1-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1,3-dioxoisoindol-2-yl)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 1201934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).