[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate

C22H25NO3 — CID 4108023

IUPAC[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)C=Cc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C22H25NO3/c1-15(2)19-10-7-18(8-11-19)9-14-21(24)26-17(4)22(25)23-20-12-5-16(3)6-13-20/h5-15,17H,1-4H3,(H,23,25)
InChIKeyGUWMFFYQFPLRDL-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.70
Rot. Bonds6

About [1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate

[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 4108023) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is [1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
PubChem CID4108023
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)C=Cc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C22H25NO3/c1-15(2)19-10-7-18(8-11-19)9-14-21(24)26-17(4)22(25)23-20-12-5-16(3)6-13-20/h5-15,17H,1-4H3,(H,23,25)
InChIKeyGUWMFFYQFPLRDL-UHFFFAOYSA-N
XLogP4.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486392
[1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 18274579
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187453
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(4-methylphenyl)prop-2-enoate
CID 3266177
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486084
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2101542
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)prop-2-enoate
CID 4003551
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604943
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 4187834
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779848
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 46622003
(1-anilino-1-oxopropan-2-yl) 3-(4-chlorophenyl)prop-2-enoate
CID 4092648

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of [1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate (CID 4108023) is [1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for [1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for [1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate is Cc1ccc(NC(=O)C(C)OC(=O)C=Cc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of [1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is GUWMFFYQFPLRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-15(2)19-10-7-18(8-11-19)9-14-21(24)26-17(4)22(25)23-20-12-5-16(3)6-13-20/h5-15,17H,1-4H3,(H,23,25).
What are the key properties of [1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate?
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 351.45 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 4108023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).