[2-(4-cyanoanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

C21H22N4O4 — CID 8914849

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H22N4O4/c1-14(2)24-21(28)23-12-16-3-7-17(8-4-16)20(27)29-13-19(26)25-18-9-5-15(11-22)6-10-18/h3-10,14H,12-13H2,1-2H3,(H,25,26)(H2,23,24,28)
InChIKeyLAQMJEPVDVRQQR-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.56
Rot. Bonds7

About [2-(4-cyanoanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

[2-(4-cyanoanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (PubChem CID 8914849) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
PubChem CID8914849
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H22N4O4/c1-14(2)24-21(28)23-12-16-3-7-17(8-4-16)20(27)29-13-19(26)25-18-9-5-15(11-22)6-10-18/h3-10,14H,12-13H2,1-2H3,(H,25,26)(H2,23,24,28)
InChIKeyLAQMJEPVDVRQQR-UHFFFAOYSA-N
XLogP2.56
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-(4-cyanoanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate with MolForge

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Related Compounds

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915148
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734994
[2-(2-cyanoethylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915387
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
N-[(4-cyanophenyl)methyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 60506191
[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915474
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 35210213
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7735064
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548822
[2-(methylcarbamoylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734953
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734851

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (CID 8914849) is [2-(4-cyanoanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is CC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The InChIKey is LAQMJEPVDVRQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-14(2)24-21(28)23-12-16-3-7-17(8-4-16)20(27)29-13-19(26)25-18-9-5-15(11-22)6-10-18/h3-10,14H,12-13H2,1-2H3,(H,25,26)(H2,23,24,28).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate has a molecular weight of 394.43 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 8914849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).