ethyl 4-[3-[1-(4-cyanoanilino)-2-ethoxy-2-oxoethyl]-5-ethylphenoxy]-2-methylpiperidine-1-carboxylate

C28H35N3O5 — CID 139927797

IUPACethyl 4-[3-[1-(4-cyanoanilino)-2-ethoxy-2-oxoethyl]-5-ethylphenoxy]-2-methylpiperidine-1-carboxylate
SMILESCCOC(=O)C(Nc1ccc(C#N)cc1)c1cc(CC)cc(OC2CCN(C(=O)OCC)C(C)C2)c1
InChIInChI=1S/C28H35N3O5/c1-5-20-15-22(26(27(32)34-6-2)30-23-10-8-21(18-29)9-11-23)17-25(16-20)36-24-12-13-31(19(4)14-24)28(33)35-7-3/h8-11,15-17,19,24,26,30H,5-7,12-14H2,1-4H3
InChIKeyOPQLYOTYSUPGOM-UHFFFAOYSA-N
MW493.60 g/mol
LogP5.23
Rot. Bonds9

About ethyl 4-[3-[1-(4-cyanoanilino)-2-ethoxy-2-oxoethyl]-5-ethylphenoxy]-2-methylpiperidine-1-carboxylate

ethyl 4-[3-[1-(4-cyanoanilino)-2-ethoxy-2-oxoethyl]-5-ethylphenoxy]-2-methylpiperidine-1-carboxylate (PubChem CID 139927797) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is ethyl 4-[3-[1-(4-cyanoanilino)-2-ethoxy-2-oxoethyl]-5-ethylphenoxy]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[1-(4-cyanoanilino)-2-ethoxy-2-oxoethyl]-5-ethylphenoxy]-2-methylpiperidine-1-carboxylate
PubChem CID139927797
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Nameethyl 4-[3-[1-(4-cyanoanilino)-2-ethoxy-2-oxoethyl]-5-ethylphenoxy]-2-methylpiperidine-1-carboxylate
SMILESCCOC(=O)C(Nc1ccc(C#N)cc1)c1cc(CC)cc(OC2CCN(C(=O)OCC)C(C)C2)c1
InChIInChI=1S/C28H35N3O5/c1-5-20-15-22(26(27(32)34-6-2)30-23-10-8-21(18-29)9-11-23)17-25(16-20)36-24-12-13-31(19(4)14-24)28(33)35-7-3/h8-11,15-17,19,24,26,30H,5-7,12-14H2,1-4H3
InChIKeyOPQLYOTYSUPGOM-UHFFFAOYSA-N
XLogP5.23
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-[1-(4-cyanoanilino)-2-ethoxy-2-oxoethyl]-5-ethylphenoxy]-2-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

2-(4-cyanoanilino)-2-[3-[(cyclopentylamino)methyl]-5-ethoxyphenyl]acetic acid
CID 22039616
2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate
CID 22039629
ethyl 2-(4-cyanoanilino)-2-[3-ethoxy-5-[2-(4-fluorophenyl)ethoxy]phenyl]acetate
CID 139927855
2-(4-cyanoanilino)-2-[3-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid
CID 22038668
2-(4-cyanoanilino)-2-(3-ethyl-5-hydroxyphenyl)acetic acid
CID 22039520
ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate
CID 86338761
ethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate
CID 139927809
ethyl 4-[4-(4-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate
CID 89480693
2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate
CID 22039618
2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid
CID 22038814
[2-(4-cyanoanilino)-2-(3-cyclopentyloxy-5-methylphenyl)ethyl] acetate
CID 150784043
2-(4-cyanoanilino)-2-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl]acetate
CID 22039241

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[1-(4-cyanoanilino)-2-ethoxy-2-oxoethyl]-5-ethylphenoxy]-2-methylpiperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[1-(4-cyanoanilino)-2-ethoxy-2-oxoethyl]-5-ethylphenoxy]-2-methylpiperidine-1-carboxylate (CID 139927797) is ethyl 4-[3-[1-(4-cyanoanilino)-2-ethoxy-2-oxoethyl]-5-ethylphenoxy]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[1-(4-cyanoanilino)-2-ethoxy-2-oxoethyl]-5-ethylphenoxy]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[1-(4-cyanoanilino)-2-ethoxy-2-oxoethyl]-5-ethylphenoxy]-2-methylpiperidine-1-carboxylate is CCOC(=O)C(Nc1ccc(C#N)cc1)c1cc(CC)cc(OC2CCN(C(=O)OCC)C(C)C2)c1.
What is the InChIKey of ethyl 4-[3-[1-(4-cyanoanilino)-2-ethoxy-2-oxoethyl]-5-ethylphenoxy]-2-methylpiperidine-1-carboxylate?
The InChIKey is OPQLYOTYSUPGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-5-20-15-22(26(27(32)34-6-2)30-23-10-8-21(18-29)9-11-23)17-25(16-20)36-24-12-13-31(19(4)14-24)28(33)35-7-3/h8-11,15-17,19,24,26,30H,5-7,12-14H2,1-4H3.
What are the key properties of ethyl 4-[3-[1-(4-cyanoanilino)-2-ethoxy-2-oxoethyl]-5-ethylphenoxy]-2-methylpiperidine-1-carboxylate?
ethyl 4-[3-[1-(4-cyanoanilino)-2-ethoxy-2-oxoethyl]-5-ethylphenoxy]-2-methylpiperidine-1-carboxylate has a molecular weight of 493.60 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[1-(4-cyanoanilino)-2-ethoxy-2-oxoethyl]-5-ethylphenoxy]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 139927797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).