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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Related Compounds

methyl 4-ethoxy-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate
CID 123225669
methyl 4-[methyl(prop-2-ynyl)amino]-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate
CID 123378490
1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanethioyl)piperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-(3-oxobutanoyl)piperazine-1,2-dicarboxylate
CID 160902962
4-acetyl-N-methyl-1-(2-phenylacetyl)piperazine-2-carboxamide
CID 110257743
2-phenyl-1-pyrrolidin-1-ylethanimine
CID 54561938
1-(3-benzylpiperazin-1-yl)butane-1,3-dione
CID 110477448
(2R)-4-acetyl-N,N-dimethyl-1-(2-phenylacetyl)piperazine-2-carboxamide
CID 95826147
1-O-benzyl 2-O-methyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1,2-dicarboxylate
CID 66568140
methyl (2S,4S)-4-chloro-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 70092662
methyl 4-benzoyl-1-(cyclopentanecarbonyl)piperazine-2-carboxylate
CID 44783658
methyl 4-benzyl-1-(cyclopentanecarbonyl)piperazine-2-carboxylate
CID 44783614
1-acetyl-4-(3-phenylpropanoyl)piperazine-2-carboxamide
CID 110086044

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).