prop-2-enyl 2-[(2S)-5-benzylidene-3,6-dioxo-1-pentylpiperazin-2-yl]acetate

C21H26N2O4 — CID 67866774

IUPACprop-2-enyl 2-[(2S)-5-benzylidene-3,6-dioxo-1-pentylpiperazin-2-yl]acetate
SMILESC=CCOC(=O)C[C@H]1C(=O)NC(=Cc2ccccc2)C(=O)N1CCCCC
InChIInChI=1S/C21H26N2O4/c1-3-5-9-12-23-18(15-19(24)27-13-4-2)20(25)22-17(21(23)26)14-16-10-7-6-8-11-16/h4,6-8,10-11,14,18H,2-3,5,9,12-13,15H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyXHAYEJOSOPWEQB-SFHVURJKSA-N
MW370.45 g/mol
LogP2.66
Rot. Bonds9

About prop-2-enyl 2-[(2S)-5-benzylidene-3,6-dioxo-1-pentylpiperazin-2-yl]acetate

prop-2-enyl 2-[(2S)-5-benzylidene-3,6-dioxo-1-pentylpiperazin-2-yl]acetate (PubChem CID 67866774) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is prop-2-enyl 2-[(2S)-5-benzylidene-3,6-dioxo-1-pentylpiperazin-2-yl]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(2S)-5-benzylidene-3,6-dioxo-1-pentylpiperazin-2-yl]acetate
PubChem CID67866774
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nameprop-2-enyl 2-[(2S)-5-benzylidene-3,6-dioxo-1-pentylpiperazin-2-yl]acetate
SMILESC=CCOC(=O)C[C@H]1C(=O)NC(=Cc2ccccc2)C(=O)N1CCCCC
InChIInChI=1S/C21H26N2O4/c1-3-5-9-12-23-18(15-19(24)27-13-4-2)20(25)22-17(21(23)26)14-16-10-7-6-8-11-16/h4,6-8,10-11,14,18H,2-3,5,9,12-13,15H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyXHAYEJOSOPWEQB-SFHVURJKSA-N
XLogP2.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-Acetylamino-2-oxo-2H-pyridin-1-yl)-3-phenyl-propionylamino]-6-carbamoyl-hex-2-enoic acid ethyl ester
CID 6477658
6-Carbamoyl-4-{2-[3-(2,2-dimethyl-propionylamino)-2-oxo-2H-pyridin-1-yl]-3-phenyl-propionylamino}-hex-2-enoic acid ethyl ester
CID 6477662
Ethyl 2-[1-(4-methylbenzoyl)-3-oxo-2-piperazinyl]acetate
CID 3840559
(S)-3-{2-[6-Butyl-2-oxo-3-(3-phenyl-propionylamino)-2H-pyridin-1-yl]-acetylamino}-4-oxo-butyric acid
CID 22881958
Propyl [1-(4-fluorobenzyl)-3-oxopiperazin-2-yl]acetate
CID 4777785
Propyl [1-(2-methylbenzyl)-3-oxopiperazin-2-yl]acetate
CID 4777789
methyl 2-[(2S)-4-benzyl-3,6-dioxopiperazin-2-yl]acetate
CID 59732116
(S)-3-{2-[6-Methyl-2-oxo-3-(3-phenyl-propionylamino)-2H-pyridin-1-yl]-acetylamino}-4-oxo-butyric acid
CID 22881953
ethyl 2-[(2~{R})-1-[(4-methylphenyl)methyl]-3-oxidanylidene-piperazin-2-yl]ethanoate
CID 1382900
Ethyl 2-{1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetate
CID 2996935
Ethyl 2-[3-oxo-1-(3-phenylprop-2-enyl)piperazin-2-yl]acetate
CID 2997212
Propyl 2-(1-benzyl-3-oxopiperazin-2-yl)acetate
CID 4777786

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2S)-5-benzylidene-3,6-dioxo-1-pentylpiperazin-2-yl]acetate?
The IUPAC name of prop-2-enyl 2-[(2S)-5-benzylidene-3,6-dioxo-1-pentylpiperazin-2-yl]acetate (CID 67866774) is prop-2-enyl 2-[(2S)-5-benzylidene-3,6-dioxo-1-pentylpiperazin-2-yl]acetate.
What is the SMILES notation for prop-2-enyl 2-[(2S)-5-benzylidene-3,6-dioxo-1-pentylpiperazin-2-yl]acetate?
The canonical SMILES for prop-2-enyl 2-[(2S)-5-benzylidene-3,6-dioxo-1-pentylpiperazin-2-yl]acetate is C=CCOC(=O)C[C@H]1C(=O)NC(=Cc2ccccc2)C(=O)N1CCCCC.
What is the InChIKey of prop-2-enyl 2-[(2S)-5-benzylidene-3,6-dioxo-1-pentylpiperazin-2-yl]acetate?
The InChIKey is XHAYEJOSOPWEQB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-3-5-9-12-23-18(15-19(24)27-13-4-2)20(25)22-17(21(23)26)14-16-10-7-6-8-11-16/h4,6-8,10-11,14,18H,2-3,5,9,12-13,15H2,1H3,(H,22,25)/t18-/m0/s1.
What are the key properties of prop-2-enyl 2-[(2S)-5-benzylidene-3,6-dioxo-1-pentylpiperazin-2-yl]acetate?
prop-2-enyl 2-[(2S)-5-benzylidene-3,6-dioxo-1-pentylpiperazin-2-yl]acetate has a molecular weight of 370.45 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(2S)-5-benzylidene-3,6-dioxo-1-pentylpiperazin-2-yl]acetate is sourced from PubChem (CID 67866774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).