[2-[[(E)-3-methyl-4-oxo-4-(2-phenylethylamino)but-2-en-2-yl]carbamoyl]phenyl] acetate

C22H24N2O4 — CID 68621428

IUPAC[2-[[(E)-3-methyl-4-oxo-4-(2-phenylethylamino)but-2-en-2-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)N/C(C)=C(\C)C(=O)NCCc1ccccc1
InChIInChI=1S/C22H24N2O4/c1-15(21(26)23-14-13-18-9-5-4-6-10-18)16(2)24-22(27)19-11-7-8-12-20(19)28-17(3)25/h4-12H,13-14H2,1-3H3,(H,23,26)(H,24,27)/b16-15+
InChIKeyOJHDBPMVXXJTCJ-FOCLMDBBSA-N
MW380.44 g/mol
LogP2.99
Rot. Bonds7

About [2-[[(E)-3-methyl-4-oxo-4-(2-phenylethylamino)but-2-en-2-yl]carbamoyl]phenyl] acetate

[2-[[(E)-3-methyl-4-oxo-4-(2-phenylethylamino)but-2-en-2-yl]carbamoyl]phenyl] acetate (PubChem CID 68621428) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is [2-[[(E)-3-methyl-4-oxo-4-(2-phenylethylamino)but-2-en-2-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[(E)-3-methyl-4-oxo-4-(2-phenylethylamino)but-2-en-2-yl]carbamoyl]phenyl] acetate
PubChem CID68621428
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name[2-[[(E)-3-methyl-4-oxo-4-(2-phenylethylamino)but-2-en-2-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)N/C(C)=C(\C)C(=O)NCCc1ccccc1
InChIInChI=1S/C22H24N2O4/c1-15(21(26)23-14-13-18-9-5-4-6-10-18)16(2)24-22(27)19-11-7-8-12-20(19)28-17(3)25/h4-12H,13-14H2,1-3H3,(H,23,26)(H,24,27)/b16-15+
InChIKeyOJHDBPMVXXJTCJ-FOCLMDBBSA-N
XLogP2.99
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[3-methyl-4-oxo-4-(2-phenylethylamino)but-2-en-2-yl]carbamoyl]phenyl] acetate
CID 68621431
[2-(acetylcarbamoyl)phenyl] acetate
CID 12538006
[2-(methoxycarbamoyl)phenyl] acetate
CID 59130426
2-[2-oxo-2-(2-phenylethylamino)ethoxy]-N-phenylbenzamide
CID 2535242
[2-[(4-chloro-4-oxobutyl)carbamoyl]phenyl] acetate
CID 142770173
2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 17123040
methyl 2-(2-phenylethylcarbamoyl)benzoate
CID 23935800
N-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948780
[2-(2-hydroxyacetyl)phenyl] acetate
CID 101117820
2-(2-acetamidophenyl)-2-oxo-N-(2-phenylethyl)acetamide
CID 3566210
2-[4-[2-[(2-methoxybenzoyl)amino]ethyl]phenyl]acetic acid
CID 23453032
3-methoxy-2-[(2-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide
CID 118913463

Frequently Asked Questions

What is the IUPAC name of [2-[[(E)-3-methyl-4-oxo-4-(2-phenylethylamino)but-2-en-2-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-[[(E)-3-methyl-4-oxo-4-(2-phenylethylamino)but-2-en-2-yl]carbamoyl]phenyl] acetate (CID 68621428) is [2-[[(E)-3-methyl-4-oxo-4-(2-phenylethylamino)but-2-en-2-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[[(E)-3-methyl-4-oxo-4-(2-phenylethylamino)but-2-en-2-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[[(E)-3-methyl-4-oxo-4-(2-phenylethylamino)but-2-en-2-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)N/C(C)=C(\C)C(=O)NCCc1ccccc1.
What is the InChIKey of [2-[[(E)-3-methyl-4-oxo-4-(2-phenylethylamino)but-2-en-2-yl]carbamoyl]phenyl] acetate?
The InChIKey is OJHDBPMVXXJTCJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-15(21(26)23-14-13-18-9-5-4-6-10-18)16(2)24-22(27)19-11-7-8-12-20(19)28-17(3)25/h4-12H,13-14H2,1-3H3,(H,23,26)(H,24,27)/b16-15+.
What are the key properties of [2-[[(E)-3-methyl-4-oxo-4-(2-phenylethylamino)but-2-en-2-yl]carbamoyl]phenyl] acetate?
[2-[[(E)-3-methyl-4-oxo-4-(2-phenylethylamino)but-2-en-2-yl]carbamoyl]phenyl] acetate has a molecular weight of 380.44 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(E)-3-methyl-4-oxo-4-(2-phenylethylamino)but-2-en-2-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 68621428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).