ethyl 4-[[2-[4-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate

C21H30ClN3O5 — CID 42944113

IUPACethyl 4-[[2-[4-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN1CCN(C(C(=O)OC)c2ccccc2Cl)CC1
InChIInChI=1S/C21H30ClN3O5/c1-3-30-19(27)9-6-10-23-18(26)15-24-11-13-25(14-12-24)20(21(28)29-2)16-7-4-5-8-17(16)22/h4-5,7-8,20H,3,6,9-15H2,1-2H3,(H,23,26)
InChIKeyBDPLZDJWFJIYLL-UHFFFAOYSA-N
MW439.94 g/mol
LogP1.63
Rot. Bonds10

About ethyl 4-[[2-[4-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate

ethyl 4-[[2-[4-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate (PubChem CID 42944113) has the molecular formula C21H30ClN3O5 and a molecular weight of 439.94 g/mol. Its IUPAC name is ethyl 4-[[2-[4-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate
PubChem CID42944113
Molecular FormulaC21H30ClN3O5
Molecular Weight439.94 g/mol
Exact Mass439.19
IUPAC Nameethyl 4-[[2-[4-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN1CCN(C(C(=O)OC)c2ccccc2Cl)CC1
InChIInChI=1S/C21H30ClN3O5/c1-3-30-19(27)9-6-10-23-18(26)15-24-11-13-25(14-12-24)20(21(28)29-2)16-7-4-5-8-17(16)22/h4-5,7-8,20H,3,6,9-15H2,1-2H3,(H,23,26)
InChIKeyBDPLZDJWFJIYLL-UHFFFAOYSA-N
XLogP1.63
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[4-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate with MolForge

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Related Compounds

methyl 2-(2-chlorophenyl)-2-[4-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl]piperazin-1-yl]acetate
CID 43049776
methyl 2-(2-chlorophenyl)-2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]piperazin-1-yl]acetate
CID 55487876
methyl 2-(2-chlorophenyl)-2-[4-[3-(4-ethoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]acetate
CID 55554640
methyl 2-[4-(butylcarbamoyl)piperidin-1-yl]-2-(2-chlorophenyl)acetate
CID 86984115
methyl 2-(2-chlorophenyl)-2-[4-[2-(1H-indol-3-yl)-2-oxoethyl]piperazin-1-yl]acetate
CID 55829396
methyl 2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 46687858
methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate
CID 25471955
2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-ethylacetamide
CID 134010431
ethyl 2-[1-[(1S)-1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]-4-oxopiperidin-3-yl]-2-hydroxyacetate;sulfane
CID 159522196
methyl 2-(2-chlorophenyl)-2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]acetate
CID 43049793
ethyl 1-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 46800821
methyl (2S)-2-(2-chlorophenyl)-2-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]acetate
CID 51932574

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[4-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate (CID 42944113) is ethyl 4-[[2-[4-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[4-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[4-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CN1CCN(C(C(=O)OC)c2ccccc2Cl)CC1.
What is the InChIKey of ethyl 4-[[2-[4-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate?
The InChIKey is BDPLZDJWFJIYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O5/c1-3-30-19(27)9-6-10-23-18(26)15-24-11-13-25(14-12-24)20(21(28)29-2)16-7-4-5-8-17(16)22/h4-5,7-8,20H,3,6,9-15H2,1-2H3,(H,23,26).
What are the key properties of ethyl 4-[[2-[4-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate?
ethyl 4-[[2-[4-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate has a molecular weight of 439.94 g/mol, XLogP of 1.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]piperazin-1-yl]acetyl]amino]butanoate is sourced from PubChem (CID 42944113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).