ethyl 2-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]acetate

C18H24N4O3 — CID 22599623

IUPACethyl 2-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CCC(=O)Nc2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H24N4O3/c1-2-25-18(24)14-22-11-9-21(10-12-22)8-7-17(23)20-16-5-3-15(13-19)4-6-16/h3-6H,2,7-12,14H2,1H3,(H,20,23)
InChIKeyUPCQAVGKBTVVNH-UHFFFAOYSA-N
MW344.41 g/mol
LogP1.07
Rot. Bonds7

About ethyl 2-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]acetate

ethyl 2-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]acetate (PubChem CID 22599623) has the molecular formula C18H24N4O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl 2-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]acetate
PubChem CID22599623
Molecular FormulaC18H24N4O3
Molecular Weight344.41 g/mol
Exact Mass344.18
IUPAC Nameethyl 2-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CCC(=O)Nc2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H24N4O3/c1-2-25-18(24)14-22-11-9-21(10-12-22)8-7-17(23)20-16-5-3-15(13-19)4-6-16/h3-6H,2,7-12,14H2,1H3,(H,20,23)
InChIKeyUPCQAVGKBTVVNH-UHFFFAOYSA-N
XLogP1.07
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 33406443
ethyl 2-[4-[3-[4-(N'-hydroxycarbamimidoyl)anilino]-3-oxopropyl]piperazin-1-yl]acetate
CID 91079732
ethyl 2-[4-[[2-(4-cyanoanilino)-2-oxoethyl]amino]piperidin-1-yl]acetate
CID 57048268
3-(4-acetylpiperazin-1-yl)-N-(4-cyanophenyl)propanamide
CID 28793141
3-(azocan-1-yl)-N-(4-cyanophenyl)propanamide
CID 28801310
ethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate
CID 33378820
ethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate
CID 22444722
N-(4-cyanophenyl)-3-(4-methoxypiperidin-1-yl)propanamide
CID 43243966
N-(4-cyanophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]propanamide
CID 30400948
ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
CID 4089203
N-(4-cyanophenyl)-3-[4-(hydroxymethyl)piperidin-1-yl]propanamide
CID 43246129
N-(4-cyanophenyl)-3-(1,4-oxazepan-4-yl)propanamide
CID 62058920

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]acetate (CID 22599623) is ethyl 2-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(CCC(=O)Nc2ccc(C#N)cc2)CC1.
What is the InChIKey of ethyl 2-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]acetate?
The InChIKey is UPCQAVGKBTVVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-2-25-18(24)14-22-11-9-21(10-12-22)8-7-17(23)20-16-5-3-15(13-19)4-6-16/h3-6H,2,7-12,14H2,1H3,(H,20,23).
What are the key properties of ethyl 2-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]acetate?
ethyl 2-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]acetate has a molecular weight of 344.41 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]acetate is sourced from PubChem (CID 22599623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).