[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate

C21H22N2O5 — CID 7278196

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1OC
InChIInChI=1S/C21H22N2O5/c1-4-10-27-18-9-8-16(12-19(18)26-3)21(25)28-14(2)20(24)23-17-7-5-6-15(11-17)13-22/h5-9,11-12,14H,4,10H2,1-3H3,(H,23,24)/t14-/m0/s1
InChIKeyMEDRNKFQBPXEMK-AWEZNQCLSA-N
MW382.42 g/mol
LogP3.54
Rot. Bonds8

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate (PubChem CID 7278196) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate
PubChem CID7278196
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1OC
InChIInChI=1S/C21H22N2O5/c1-4-10-27-18-9-8-16(12-19(18)26-3)21(25)28-14(2)20(24)23-17-7-5-6-15(11-17)13-22/h5-9,11-12,14H,4,10H2,1-3H3,(H,23,24)/t14-/m0/s1
InChIKeyMEDRNKFQBPXEMK-AWEZNQCLSA-N
XLogP3.54
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 16508092
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775585
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8509519
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011548
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7811489
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2500969
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864748
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797230
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783500
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 16523275
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 46623941

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate (CID 7278196) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate is CCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1OC.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate?
The InChIKey is MEDRNKFQBPXEMK-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-4-10-27-18-9-8-16(12-19(18)26-3)21(25)28-14(2)20(24)23-17-7-5-6-15(11-17)13-22/h5-9,11-12,14H,4,10H2,1-3H3,(H,23,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate has a molecular weight of 382.42 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate is sourced from PubChem (CID 7278196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).