[1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate

C21H22N2O4 — CID 24687899

IUPAC[1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OC(C)C(=O)N(C)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-15(20(25)23(3)18-12-8-5-9-13-18)27-21(26)19(22-16(2)24)14-17-10-6-4-7-11-17/h4-15H,1-3H3,(H,22,24)/b19-14-
InChIKeyAIEHQHNUTSLZRN-RGEXLXHISA-N
MW366.42 g/mol
LogP2.76
Rot. Bonds6

About [1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate

[1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 24687899) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
PubChem CID24687899
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OC(C)C(=O)N(C)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-15(20(25)23(3)18-12-8-5-9-13-18)27-21(26)19(22-16(2)24)14-17-10-6-4-7-11-17/h4-15H,1-3H3,(H,22,24)/b19-14-
InChIKeyAIEHQHNUTSLZRN-RGEXLXHISA-N
XLogP2.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7555096
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284785
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7229356
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7229352
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284887
[1-oxo-1-(2-phenylanilino)propan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 18273405
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 51109404
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 42898631
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284794
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 132968572
(Z)-2-acetamido-N,N-dimethyl-3-phenylprop-2-enamide
CID 29278022
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7229306

Frequently Asked Questions

What is the IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate (CID 24687899) is [1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate is CC(=O)N/C(=C\c1ccccc1)C(=O)OC(C)C(=O)N(C)c1ccccc1.
What is the InChIKey of [1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is AIEHQHNUTSLZRN-RGEXLXHISA-N. The full InChI is InChI=1S/C21H22N2O4/c1-15(20(25)23(3)18-12-8-5-9-13-18)27-21(26)19(22-16(2)24)14-17-10-6-4-7-11-17/h4-15H,1-3H3,(H,22,24)/b19-14-.
What are the key properties of [1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate?
[1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 366.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 24687899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).