2-methylpropyl 4-[4-(4-chloroanilino)-4-oxobut-2-enoyl]piperazine-1-carboxylate

C19H24ClN3O4 — CID 162677197

IUPAC2-methylpropyl 4-[4-(4-chloroanilino)-4-oxobut-2-enoyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(C(=O)C=CC(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H24ClN3O4/c1-14(2)13-27-19(26)23-11-9-22(10-12-23)18(25)8-7-17(24)21-16-5-3-15(20)4-6-16/h3-8,14H,9-13H2,1-2H3,(H,21,24)
InChIKeyRGAGDYQOAIHLSA-UHFFFAOYSA-N
MW393.87 g/mol
LogP2.77
Rot. Bonds5

About 2-methylpropyl 4-[4-(4-chloroanilino)-4-oxobut-2-enoyl]piperazine-1-carboxylate

2-methylpropyl 4-[4-(4-chloroanilino)-4-oxobut-2-enoyl]piperazine-1-carboxylate (PubChem CID 162677197) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is 2-methylpropyl 4-[4-(4-chloroanilino)-4-oxobut-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[4-(4-chloroanilino)-4-oxobut-2-enoyl]piperazine-1-carboxylate
PubChem CID162677197
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Name2-methylpropyl 4-[4-(4-chloroanilino)-4-oxobut-2-enoyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(C(=O)C=CC(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H24ClN3O4/c1-14(2)13-27-19(26)23-11-9-22(10-12-23)18(25)8-7-17(24)21-16-5-3-15(20)4-6-16/h3-8,14H,9-13H2,1-2H3,(H,21,24)
InChIKeyRGAGDYQOAIHLSA-UHFFFAOYSA-N
XLogP2.77
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[4-(4-chloroanilino)-4-oxobut-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[4-(4-chloroanilino)-4-oxobut-2-enoyl]piperazine-1-carboxylate (CID 162677197) is 2-methylpropyl 4-[4-(4-chloroanilino)-4-oxobut-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[4-(4-chloroanilino)-4-oxobut-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[4-(4-chloroanilino)-4-oxobut-2-enoyl]piperazine-1-carboxylate is CC(C)COC(=O)N1CCN(C(=O)C=CC(=O)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-methylpropyl 4-[4-(4-chloroanilino)-4-oxobut-2-enoyl]piperazine-1-carboxylate?
The InChIKey is RGAGDYQOAIHLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c1-14(2)13-27-19(26)23-11-9-22(10-12-23)18(25)8-7-17(24)21-16-5-3-15(20)4-6-16/h3-8,14H,9-13H2,1-2H3,(H,21,24).
What are the key properties of 2-methylpropyl 4-[4-(4-chloroanilino)-4-oxobut-2-enoyl]piperazine-1-carboxylate?
2-methylpropyl 4-[4-(4-chloroanilino)-4-oxobut-2-enoyl]piperazine-1-carboxylate has a molecular weight of 393.87 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[4-(4-chloroanilino)-4-oxobut-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 162677197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).