[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate

C20H21NO3 — CID 5101559

IUPAC[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)C=Cc2ccccc2)c(C)c1
InChIInChI=1S/C20H21NO3/c1-14-9-11-18(15(2)13-14)21-20(23)16(3)24-19(22)12-10-17-7-5-4-6-8-17/h4-13,16H,1-3H3,(H,21,23)
InChIKeyIOJHQTZWNDOKER-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.89
Rot. Bonds5

About [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate (PubChem CID 5101559) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
PubChem CID5101559
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)C=Cc2ccccc2)c(C)c1
InChIInChI=1S/C20H21NO3/c1-14-9-11-18(15(2)13-14)21-20(23)16(3)24-19(22)12-10-17-7-5-4-6-8-17/h4-13,16H,1-3H3,(H,21,23)
InChIKeyIOJHQTZWNDOKER-UHFFFAOYSA-N
XLogP3.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.89
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-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 9384897
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-naphthalen-1-ylprop-2-enoate
CID 5083555
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957024
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 9063239
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4051270
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852841
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738716
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 1410120
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882775
N-(2,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51161212
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852975
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 3600561

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate?
The IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate (CID 5101559) is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate is Cc1ccc(NC(=O)C(C)OC(=O)C=Cc2ccccc2)c(C)c1.
What is the InChIKey of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate?
The InChIKey is IOJHQTZWNDOKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14-9-11-18(15(2)13-14)21-20(23)16(3)24-19(22)12-10-17-7-5-4-6-8-17/h4-13,16H,1-3H3,(H,21,23).
What are the key properties of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate?
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate has a molecular weight of 323.39 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 5101559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).