ethyl 3-[N-(2-cyanoacetyl)-4-[4-(2-methoxy-2-oxoethyl)cyclohexyl]anilino]propanoate

C23H30N2O5 — CID 59435501

IUPACethyl 3-[N-(2-cyanoacetyl)-4-[4-(2-methoxy-2-oxoethyl)cyclohexyl]anilino]propanoate
SMILESCCOC(=O)CCN(C(=O)CC#N)c1ccc(C2CCC(CC(=O)OC)CC2)cc1
InChIInChI=1S/C23H30N2O5/c1-3-30-22(27)13-15-25(21(26)12-14-24)20-10-8-19(9-11-20)18-6-4-17(5-7-18)16-23(28)29-2/h8-11,17-18H,3-7,12-13,15-16H2,1-2H3
InChIKeyAPFXUTZGJXJMEM-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.72
Rot. Bonds9

About ethyl 3-[N-(2-cyanoacetyl)-4-[4-(2-methoxy-2-oxoethyl)cyclohexyl]anilino]propanoate

ethyl 3-[N-(2-cyanoacetyl)-4-[4-(2-methoxy-2-oxoethyl)cyclohexyl]anilino]propanoate (PubChem CID 59435501) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is ethyl 3-[N-(2-cyanoacetyl)-4-[4-(2-methoxy-2-oxoethyl)cyclohexyl]anilino]propanoate.

Molecular Properties

Compound Nameethyl 3-[N-(2-cyanoacetyl)-4-[4-(2-methoxy-2-oxoethyl)cyclohexyl]anilino]propanoate
PubChem CID59435501
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Nameethyl 3-[N-(2-cyanoacetyl)-4-[4-(2-methoxy-2-oxoethyl)cyclohexyl]anilino]propanoate
SMILESCCOC(=O)CCN(C(=O)CC#N)c1ccc(C2CCC(CC(=O)OC)CC2)cc1
InChIInChI=1S/C23H30N2O5/c1-3-30-22(27)13-15-25(21(26)12-14-24)20-10-8-19(9-11-20)18-6-4-17(5-7-18)16-23(28)29-2/h8-11,17-18H,3-7,12-13,15-16H2,1-2H3
InChIKeyAPFXUTZGJXJMEM-UHFFFAOYSA-N
XLogP3.72
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[N-(2-cyanoacetyl)-4-[4-(2-methoxy-2-oxoethyl)cyclohexyl]anilino]propanoate with MolForge

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Related Compounds

ethyl 2-[4-[4-(2-bromoacetyl)phenyl]cyclohexyl]acetate
CID 86634685
ethyl 2-[4-[4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexyl]acetate
CID 91058570
ethyl 2-[4-[4-(dimethylamino)phenyl]cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
CID 167580396
methyl 2-[4-(4-morpholin-4-ylphenyl)cyclohexyl]acetate
CID 118561959
ethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate
CID 79984845
ethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)-3-oxopropanoate
CID 146459338
methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
CID 58909683
methyl 2-[4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4,6-dichloropyrimidine-5-carbonyl)amino]phenyl]cyclohexyl]acetate
CID 59302527
methyl 2-[4-[4-(2-chloropyrimidin-5-yl)phenyl]cyclohexyl]acetate
CID 86634684
ethyl 4-oxo-4-(4-phenylcyclohexyl)butanoate
CID 174381996
ethyl 2-(4-phenylcyclohexyl)acetate;ethyl 2-(4-phenylcyclohexyl)propanoate
CID 160827399
ethyl 2-[4-(4-hydroxyphenyl)cyclohexyl]acetate;ethyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 167700697

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[N-(2-cyanoacetyl)-4-[4-(2-methoxy-2-oxoethyl)cyclohexyl]anilino]propanoate?
The IUPAC name of ethyl 3-[N-(2-cyanoacetyl)-4-[4-(2-methoxy-2-oxoethyl)cyclohexyl]anilino]propanoate (CID 59435501) is ethyl 3-[N-(2-cyanoacetyl)-4-[4-(2-methoxy-2-oxoethyl)cyclohexyl]anilino]propanoate.
What is the SMILES notation for ethyl 3-[N-(2-cyanoacetyl)-4-[4-(2-methoxy-2-oxoethyl)cyclohexyl]anilino]propanoate?
The canonical SMILES for ethyl 3-[N-(2-cyanoacetyl)-4-[4-(2-methoxy-2-oxoethyl)cyclohexyl]anilino]propanoate is CCOC(=O)CCN(C(=O)CC#N)c1ccc(C2CCC(CC(=O)OC)CC2)cc1.
What is the InChIKey of ethyl 3-[N-(2-cyanoacetyl)-4-[4-(2-methoxy-2-oxoethyl)cyclohexyl]anilino]propanoate?
The InChIKey is APFXUTZGJXJMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-3-30-22(27)13-15-25(21(26)12-14-24)20-10-8-19(9-11-20)18-6-4-17(5-7-18)16-23(28)29-2/h8-11,17-18H,3-7,12-13,15-16H2,1-2H3.
What are the key properties of ethyl 3-[N-(2-cyanoacetyl)-4-[4-(2-methoxy-2-oxoethyl)cyclohexyl]anilino]propanoate?
ethyl 3-[N-(2-cyanoacetyl)-4-[4-(2-methoxy-2-oxoethyl)cyclohexyl]anilino]propanoate has a molecular weight of 414.50 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[N-(2-cyanoacetyl)-4-[4-(2-methoxy-2-oxoethyl)cyclohexyl]anilino]propanoate is sourced from PubChem (CID 59435501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).