[2-(tert-butylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl] 4-cyanobenzoate

C22H22N2O5 — CID 176691381

IUPAC[2-(tert-butylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl] 4-cyanobenzoate
SMILESCOC(=O)c1ccc(C(OC(=O)c2ccc(C#N)cc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C22H22N2O5/c1-22(2,3)24-19(25)18(15-9-11-16(12-10-15)20(26)28-4)29-21(27)17-7-5-14(13-23)6-8-17/h5-12,18H,1-4H3,(H,24,25)
InChIKeyQEBMEWNMGGJCST-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.16
Rot. Bonds5

About [2-(tert-butylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl] 4-cyanobenzoate

[2-(tert-butylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl] 4-cyanobenzoate (PubChem CID 176691381) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [2-(tert-butylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl] 4-cyanobenzoate
PubChem CID176691381
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[2-(tert-butylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl] 4-cyanobenzoate
SMILESCOC(=O)c1ccc(C(OC(=O)c2ccc(C#N)cc2)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C22H22N2O5/c1-22(2,3)24-19(25)18(15-9-11-16(12-10-15)20(26)28-4)29-21(27)17-7-5-14(13-23)6-8-17/h5-12,18H,1-4H3,(H,24,25)
InChIKeyQEBMEWNMGGJCST-UHFFFAOYSA-N
XLogP3.16
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-2,3-dibromo-N-tert-butyl-3-(4-cyanophenyl)propanamide
CID 7039397
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-cyanobenzoate
CID 46810093
[(1S)-1-cyanoethyl] 4-cyanobenzoate
CID 2592494
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671626
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate
CID 7716921
methyl 4-[(4-cyanophenyl)methylamino]benzoate
CID 43087792
methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate
CID 4797129
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855456
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-cyanobenzoate
CID 2355350
4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239616
3-propanoyloxybutan-2-yl 4-cyanobenzoate
CID 54359860
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018489

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-(tert-butylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl] 4-cyanobenzoate (CID 176691381) is [2-(tert-butylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-(tert-butylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-(tert-butylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl] 4-cyanobenzoate is COC(=O)c1ccc(C(OC(=O)c2ccc(C#N)cc2)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of [2-(tert-butylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is QEBMEWNMGGJCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-22(2,3)24-19(25)18(15-9-11-16(12-10-15)20(26)28-4)29-21(27)17-7-5-14(13-23)6-8-17/h5-12,18H,1-4H3,(H,24,25).
What are the key properties of [2-(tert-butylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl] 4-cyanobenzoate?
[2-(tert-butylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 394.43 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 176691381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).