[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate

C24H28N2O4 — CID 7952663

IUPAC[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C24H28N2O4/c1-18(30-23(27)14-9-19-7-6-8-22(17-19)29-2)24(28)25-20-10-12-21(13-11-20)26-15-4-3-5-16-26/h6-14,17-18H,3-5,15-16H2,1-2H3,(H,25,28)/b14-9+/t18-/m1/s1
InChIKeyCYMAMEURNALSPH-MOVXZBDNSA-N
MW408.50 g/mol
LogP4.27
Rot. Bonds7

About [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate

[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 7952663) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID7952663
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)c1
InChIInChI=1S/C24H28N2O4/c1-18(30-23(27)14-9-19-7-6-8-22(17-19)29-2)24(28)25-20-10-12-21(13-11-20)26-15-4-3-5-16-26/h6-14,17-18H,3-5,15-16H2,1-2H3,(H,25,28)/b14-9+/t18-/m1/s1
InChIKeyCYMAMEURNALSPH-MOVXZBDNSA-N
XLogP4.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604943
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 55416921
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7794046
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3,5-dimethoxybenzoate
CID 8528312
(2S)-2-(3,5-dimethoxyphenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 7550636
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604954
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604837
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665239
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7954038
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605262
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786069
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949863

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 7952663) is [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)c1.
What is the InChIKey of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is CYMAMEURNALSPH-MOVXZBDNSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-18(30-23(27)14-9-19-7-6-8-22(17-19)29-2)24(28)25-20-10-12-21(13-11-20)26-15-4-3-5-16-26/h6-14,17-18H,3-5,15-16H2,1-2H3,(H,25,28)/b14-9+/t18-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 408.50 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7952663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).