ethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate

C17H22N4O3 — CID 33406443

IUPACethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H22N4O3/c1-2-24-17(23)21-11-9-20(10-12-21)8-7-16(22)19-15-5-3-14(13-18)4-6-15/h3-6H,2,7-12H2,1H3,(H,19,22)
InChIKeyQAKRUUQHYGOZPA-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.66
Rot. Bonds5

About ethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate

ethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate (PubChem CID 33406443) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is ethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate
PubChem CID33406443
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Nameethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H22N4O3/c1-2-24-17(23)21-11-9-20(10-12-21)8-7-16(22)19-15-5-3-14(13-18)4-6-15/h3-6H,2,7-12H2,1H3,(H,19,22)
InChIKeyQAKRUUQHYGOZPA-UHFFFAOYSA-N
XLogP1.66
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]acetate
CID 22599623
3-(4-acetylpiperazin-1-yl)-N-(4-cyanophenyl)propanamide
CID 28793141
ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 109029191
ethyl 4-[3-oxo-3-(4-propan-2-yloxyanilino)propyl]piperazine-1-carboxylate
CID 109029167
3-(azocan-1-yl)-N-(4-cyanophenyl)propanamide
CID 28801310
ethyl 4-[3-oxo-3-(4-piperidin-1-ylanilino)propyl]piperazine-1-carboxylate
CID 109029182
ethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate
CID 33378820
N-(4-cyanophenyl)-3-(4-methoxypiperidin-1-yl)propanamide
CID 43243966
ethyl 4-[5-(4-cyanophenyl)-3-oxopent-4-enyl]piperazine-1-carboxylate
CID 69247904
ethyl 4-[[3-(4-cyanoanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950286
N-(4-cyanophenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propanamide
CID 37376304
N-(4-cyanophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]propanamide
CID 30400948

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate (CID 33406443) is ethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCC(=O)Nc2ccc(C#N)cc2)CC1.
What is the InChIKey of ethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate?
The InChIKey is QAKRUUQHYGOZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-2-24-17(23)21-11-9-20(10-12-21)8-7-16(22)19-15-5-3-14(13-18)4-6-15/h3-6H,2,7-12H2,1H3,(H,19,22).
What are the key properties of ethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate?
ethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate is sourced from PubChem (CID 33406443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).