[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate

C21H23N3O3 — CID 16523275

IUPAC[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OC(C)C(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C21H23N3O3/c1-4-24(5-2)19-11-9-17(10-12-19)21(26)27-15(3)20(25)23-18-8-6-7-16(13-18)14-22/h6-13,15H,4-5H2,1-3H3,(H,23,25)
InChIKeyFUKHHYXSSBQGPR-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.59
Rot. Bonds7

About [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate (PubChem CID 16523275) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate.

Molecular Properties

Compound Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
PubChem CID16523275
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OC(C)C(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C21H23N3O3/c1-4-24(5-2)19-11-9-17(10-12-19)21(26)27-15(3)20(25)23-18-8-6-7-16(13-18)14-22/h6-13,15H,4-5H2,1-3H3,(H,23,25)
InChIKeyFUKHHYXSSBQGPR-UHFFFAOYSA-N
XLogP3.59
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate with MolForge

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Related Compounds

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775585
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808256
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7966461
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797230
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783500
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 2092399
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864748
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8509519
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274978
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 7679828
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate
CID 7278196

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate?
The IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate (CID 16523275) is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate.
What is the SMILES notation for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate?
The canonical SMILES for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate is CCN(CC)c1ccc(C(=O)OC(C)C(=O)Nc2cccc(C#N)c2)cc1.
What is the InChIKey of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate?
The InChIKey is FUKHHYXSSBQGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-4-24(5-2)19-11-9-17(10-12-19)21(26)27-15(3)20(25)23-18-8-6-7-16(13-18)14-22/h6-13,15H,4-5H2,1-3H3,(H,23,25).
What are the key properties of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate?
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate has a molecular weight of 365.43 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate is sourced from PubChem (CID 16523275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).