[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate

C24H26N2O3 — CID 8739533

IUPAC[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCc1cccc(C)c1NC(=O)[C@H](C)OC(=O)/C(C#N)=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C24H26N2O3/c1-15(2)20-11-9-19(10-12-20)13-21(14-25)24(28)29-18(5)23(27)26-22-16(3)7-6-8-17(22)4/h6-13,15,18H,1-5H3,(H,26,27)/b21-13+/t18-/m0/s1
InChIKeyBYLGVHKNVJDPMR-LANLRWRYSA-N
MW390.48 g/mol
LogP4.90
Rot. Bonds6

About [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 8739533) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
PubChem CID8739533
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCc1cccc(C)c1NC(=O)[C@H](C)OC(=O)/C(C#N)=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C24H26N2O3/c1-15(2)20-11-9-19(10-12-20)13-21(14-25)24(28)29-18(5)23(27)26-22-16(3)7-6-8-17(22)4/h6-13,15,18H,1-5H3,(H,26,27)/b21-13+/t18-/m0/s1
InChIKeyBYLGVHKNVJDPMR-LANLRWRYSA-N
XLogP4.90
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8739504
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-2-cyanoprop-2-enoate
CID 3971972
[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739573
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880362
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581416
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581412
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7582038
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739596
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739617
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8740210
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 2461727
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate (CID 8739533) is [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate is Cc1cccc(C)c1NC(=O)[C@H](C)OC(=O)/C(C#N)=C/c1ccc(C(C)C)cc1.
What is the InChIKey of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is BYLGVHKNVJDPMR-LANLRWRYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-15(2)20-11-9-19(10-12-20)13-21(14-25)24(28)29-18(5)23(27)26-22-16(3)7-6-8-17(22)4/h6-13,15,18H,1-5H3,(H,26,27)/b21-13+/t18-/m0/s1.
What are the key properties of [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 390.48 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 8739533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).