methyl 4-(3-oxobutanoyl)-1-(2-phenylethanimidoyl)piperazine-2-carboxylate

C18H23N3O4 — CID 123549543

IUPACmethyl 4-(3-oxobutanoyl)-1-(2-phenylethanimidoyl)piperazine-2-carboxylate
SMILES[H]/N=C(\Cc1ccccc1)N1CCN(C(=O)CC(C)=O)CC1C(=O)OC
InChIInChI=1S/C18H23N3O4/c1-13(22)10-17(23)20-8-9-21(15(12-20)18(24)25-2)16(19)11-14-6-4-3-5-7-14/h3-7,15,19H,8-12H2,1-2H3/b19-16+
InChIKeyUCWSCOXISGHJCW-KNTRCKAVSA-N
MW345.40 g/mol
LogP0.87
Rot. Bonds5

About methyl 4-(3-oxobutanoyl)-1-(2-phenylethanimidoyl)piperazine-2-carboxylate

methyl 4-(3-oxobutanoyl)-1-(2-phenylethanimidoyl)piperazine-2-carboxylate (PubChem CID 123549543) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 4-(3-oxobutanoyl)-1-(2-phenylethanimidoyl)piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-oxobutanoyl)-1-(2-phenylethanimidoyl)piperazine-2-carboxylate
PubChem CID123549543
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namemethyl 4-(3-oxobutanoyl)-1-(2-phenylethanimidoyl)piperazine-2-carboxylate
SMILES[H]/N=C(\Cc1ccccc1)N1CCN(C(=O)CC(C)=O)CC1C(=O)OC
InChIInChI=1S/C18H23N3O4/c1-13(22)10-17(23)20-8-9-21(15(12-20)18(24)25-2)16(19)11-14-6-4-3-5-7-14/h3-7,15,19H,8-12H2,1-2H3/b19-16+
InChIKeyUCWSCOXISGHJCW-KNTRCKAVSA-N
XLogP0.87
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-oxobutanoyl)-1-(2-phenylethanimidoyl)piperazine-2-carboxylate?
The IUPAC name of methyl 4-(3-oxobutanoyl)-1-(2-phenylethanimidoyl)piperazine-2-carboxylate (CID 123549543) is methyl 4-(3-oxobutanoyl)-1-(2-phenylethanimidoyl)piperazine-2-carboxylate.
What is the SMILES notation for methyl 4-(3-oxobutanoyl)-1-(2-phenylethanimidoyl)piperazine-2-carboxylate?
The canonical SMILES for methyl 4-(3-oxobutanoyl)-1-(2-phenylethanimidoyl)piperazine-2-carboxylate is [H]/N=C(\Cc1ccccc1)N1CCN(C(=O)CC(C)=O)CC1C(=O)OC.
What is the InChIKey of methyl 4-(3-oxobutanoyl)-1-(2-phenylethanimidoyl)piperazine-2-carboxylate?
The InChIKey is UCWSCOXISGHJCW-KNTRCKAVSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-13(22)10-17(23)20-8-9-21(15(12-20)18(24)25-2)16(19)11-14-6-4-3-5-7-14/h3-7,15,19H,8-12H2,1-2H3/b19-16+.
What are the key properties of methyl 4-(3-oxobutanoyl)-1-(2-phenylethanimidoyl)piperazine-2-carboxylate?
methyl 4-(3-oxobutanoyl)-1-(2-phenylethanimidoyl)piperazine-2-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-oxobutanoyl)-1-(2-phenylethanimidoyl)piperazine-2-carboxylate is sourced from PubChem (CID 123549543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).