[2-(4-cyanoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate

C18H21N3O4 — CID 2100448

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
SMILESN#Cc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1
InChIInChI=1S/C18H21N3O4/c19-10-13-6-8-15(9-7-13)21-16(22)12-25-17(23)11-20-18(24)14-4-2-1-3-5-14/h6-9,14H,1-5,11-12H2,(H,20,24)(H,21,22)
InChIKeyFNDKZAFZEOXKPT-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.74
Rot. Bonds6

About [2-(4-cyanoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate

[2-(4-cyanoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate (PubChem CID 2100448) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
PubChem CID2100448
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
SMILESN#Cc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1
InChIInChI=1S/C18H21N3O4/c19-10-13-6-8-15(9-7-13)21-16(22)12-25-17(23)11-20-18(24)14-4-2-1-3-5-14/h6-9,14H,1-5,11-12H2,(H,20,24)(H,21,22)
InChIKeyFNDKZAFZEOXKPT-UHFFFAOYSA-N
XLogP1.74
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-phenylpropanoate
CID 2337918
methyl N-{3-methyl-5-[(4-methylphenyl)amino]-5-oxopentanoyl}phenylalaninate
CID 16467950
[2-(Naphthalen-2-ylamino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2098588
[2-(2-Bromo-4-methylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2378571
[2-(4-Cyanoanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 2432881
2-[[Cyclohexyl(oxo)methyl]amino]acetic acid [2-(2-chloroanilino)-2-oxoethyl] ester
CID 2547325
[1-(4-Ethylanilino)-1-oxopropan-2-yl] 3-acetamido-3-phenylpropanoate
CID 5042356
[2-(2-Cyanoanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2337931
[2-(3-Fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 2547225
(2-Anilino-2-oxoethyl) 2-(cyclohexanecarbonylamino)acetate
CID 2547365
[2-(2-Cyanoanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4205462
Bz(2-F)-Val-OGly-Sar-NHPh(4-Me)
CID 16246944

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate (CID 2100448) is [2-(4-cyanoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate is N#Cc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The InChIKey is FNDKZAFZEOXKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c19-10-13-6-8-15(9-7-13)21-16(22)12-25-17(23)11-20-18(24)14-4-2-1-3-5-14/h6-9,14H,1-5,11-12H2,(H,20,24)(H,21,22).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
[2-(4-cyanoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate has a molecular weight of 343.38 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate is sourced from PubChem (CID 2100448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).