[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-acetamido-3-phenylprop-2-enoate

C25H29N3O4 — CID 55355029

IUPAC[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)NC(=Cc1ccccc1)C(=O)OC(C)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H29N3O4/c1-19(32-25(31)23(26-20(2)29)17-21-9-5-3-6-10-21)24(30)28-15-13-27(14-16-28)18-22-11-7-4-8-12-22/h3-12,17,19H,13-16,18H2,1-2H3,(H,26,29)
InChIKeyAPSTXTMDLNCWRA-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.44
Rot. Bonds7

About [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-acetamido-3-phenylprop-2-enoate

[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-acetamido-3-phenylprop-2-enoate (PubChem CID 55355029) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-acetamido-3-phenylprop-2-enoate
PubChem CID55355029
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)NC(=Cc1ccccc1)C(=O)OC(C)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H29N3O4/c1-19(32-25(31)23(26-20(2)29)17-21-9-5-3-6-10-21)24(30)28-15-13-27(14-16-28)18-22-11-7-4-8-12-22/h3-12,17,19H,13-16,18H2,1-2H3,(H,26,29)
InChIKeyAPSTXTMDLNCWRA-UHFFFAOYSA-N
XLogP2.44
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7229365
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 4833570
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284794
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3-phenylprop-2-enamide
CID 9041528
1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-one
CID 667699
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4786510
N-[(E)-3-(4-benzylpiperazin-1-yl)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]acetamide
CID 18524133
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7229352
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
CID 55355067
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7555096
2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
CID 24704627
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7229356

Frequently Asked Questions

What is the IUPAC name of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-acetamido-3-phenylprop-2-enoate (CID 55355029) is [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-acetamido-3-phenylprop-2-enoate is CC(=O)NC(=Cc1ccccc1)C(=O)OC(C)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-acetamido-3-phenylprop-2-enoate?
The InChIKey is APSTXTMDLNCWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-19(32-25(31)23(26-20(2)29)17-21-9-5-3-6-10-21)24(30)28-15-13-27(14-16-28)18-22-11-7-4-8-12-22/h3-12,17,19H,13-16,18H2,1-2H3,(H,26,29).
What are the key properties of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-acetamido-3-phenylprop-2-enoate?
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-acetamido-3-phenylprop-2-enoate has a molecular weight of 435.52 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 55355029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).