ethyl 2-[4-[[2-(4-cyanoanilino)-2-oxoethyl]amino]piperidin-1-yl]acetate

C18H24N4O3 — CID 57048268

IUPACethyl 2-[4-[[2-(4-cyanoanilino)-2-oxoethyl]amino]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(NCC(=O)Nc2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H24N4O3/c1-2-25-18(24)13-22-9-7-15(8-10-22)20-12-17(23)21-16-5-3-14(11-19)4-6-16/h3-6,15,20H,2,7-10,12-13H2,1H3,(H,21,23)
InChIKeyVDXAFUNSAWLGCR-UHFFFAOYSA-N
MW344.41 g/mol
LogP1.11
Rot. Bonds7

About ethyl 2-[4-[[2-(4-cyanoanilino)-2-oxoethyl]amino]piperidin-1-yl]acetate

ethyl 2-[4-[[2-(4-cyanoanilino)-2-oxoethyl]amino]piperidin-1-yl]acetate (PubChem CID 57048268) has the molecular formula C18H24N4O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(4-cyanoanilino)-2-oxoethyl]amino]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-(4-cyanoanilino)-2-oxoethyl]amino]piperidin-1-yl]acetate
PubChem CID57048268
Molecular FormulaC18H24N4O3
Molecular Weight344.41 g/mol
Exact Mass344.18
IUPAC Nameethyl 2-[4-[[2-(4-cyanoanilino)-2-oxoethyl]amino]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(NCC(=O)Nc2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H24N4O3/c1-2-25-18(24)13-22-9-7-15(8-10-22)20-12-17(23)21-16-5-3-14(11-19)4-6-16/h3-6,15,20H,2,7-10,12-13H2,1H3,(H,21,23)
InChIKeyVDXAFUNSAWLGCR-UHFFFAOYSA-N
XLogP1.11
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]acetate
CID 22599623
ethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate
CID 22444722
ethyl 4-[[3-(4-cyanoanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950286
ethyl 4-[[2-(4-acetamidoanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003659
N-(4-cyanophenyl)-2-[4-(methylaminomethyl)piperidin-1-yl]acetamide
CID 63248740
ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
CID 4089203
2-(cyclopentylamino)-N-(4-ethoxyphenyl)acetamide
CID 47107212
2-(cyclopropylamino)-N-(4-ethoxyphenyl)acetamide;hydrochloride
CID 18778020
N-(4-cyanophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 43246133
N-(4-methylphenyl)-2-[(1-propylpiperidin-4-yl)amino]acetamide
CID 60695712
ethyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003626
N-(4-cyanophenyl)-2-(3-ethylpyrrolidin-1-yl)acetamide
CID 112698282

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-(4-cyanoanilino)-2-oxoethyl]amino]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[2-(4-cyanoanilino)-2-oxoethyl]amino]piperidin-1-yl]acetate (CID 57048268) is ethyl 2-[4-[[2-(4-cyanoanilino)-2-oxoethyl]amino]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-(4-cyanoanilino)-2-oxoethyl]amino]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[2-(4-cyanoanilino)-2-oxoethyl]amino]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(NCC(=O)Nc2ccc(C#N)cc2)CC1.
What is the InChIKey of ethyl 2-[4-[[2-(4-cyanoanilino)-2-oxoethyl]amino]piperidin-1-yl]acetate?
The InChIKey is VDXAFUNSAWLGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-2-25-18(24)13-22-9-7-15(8-10-22)20-12-17(23)21-16-5-3-14(11-19)4-6-16/h3-6,15,20H,2,7-10,12-13H2,1H3,(H,21,23).
What are the key properties of ethyl 2-[4-[[2-(4-cyanoanilino)-2-oxoethyl]amino]piperidin-1-yl]acetate?
ethyl 2-[4-[[2-(4-cyanoanilino)-2-oxoethyl]amino]piperidin-1-yl]acetate has a molecular weight of 344.41 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-(4-cyanoanilino)-2-oxoethyl]amino]piperidin-1-yl]acetate is sourced from PubChem (CID 57048268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).