[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate

C19H18N2O3 — CID 8535194

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C19H18N2O3/c1-12-4-5-13(2)17(10-12)19(23)24-14(3)18(22)21-16-8-6-15(11-20)7-9-16/h4-10,14H,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyPCDPPMNZXKWQNV-AWEZNQCLSA-N
MW322.36 g/mol
LogP3.36
Rot. Bonds4

About [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate (PubChem CID 8535194) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
PubChem CID8535194
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C19H18N2O3/c1-12-4-5-13(2)17(10-12)19(23)24-14(3)18(22)21-16-8-6-15(11-20)7-9-16/h4-10,14H,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyPCDPPMNZXKWQNV-AWEZNQCLSA-N
XLogP3.36
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 18078089
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 7746823
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
CID 7718083
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504822
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235642
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7373079
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7775371
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651251
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814705
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814707
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-cyanobenzoate
CID 2626397
N-(4-cyanophenyl)-2-propan-2-yloxypropanamide
CID 43824380

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate (CID 8535194) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)c1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
The InChIKey is PCDPPMNZXKWQNV-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-12-4-5-13(2)17(10-12)19(23)24-14(3)18(22)21-16-8-6-15(11-20)7-9-16/h4-10,14H,1-3H3,(H,21,22)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate has a molecular weight of 322.36 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate is sourced from PubChem (CID 8535194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).