(E)-2-oxo-4-phenyl-N,N-di(propan-2-yl)but-3-enamide

C16H21NO2 — CID 11470935

IUPAC(E)-2-oxo-4-phenyl-N,N-di(propan-2-yl)but-3-enamide
SMILESCC(C)N(C(=O)C(=O)/C=C/c1ccccc1)C(C)C
InChIInChI=1S/C16H21NO2/c1-12(2)17(13(3)4)16(19)15(18)11-10-14-8-6-5-7-9-14/h5-13H,1-4H3/b11-10+
InChIKeyQEJXREWMRANWQW-ZHACJKMWSA-N
MW259.35 g/mol
LogP2.91
Rot. Bonds5

About (E)-2-oxo-4-phenyl-N,N-di(propan-2-yl)but-3-enamide

(E)-2-oxo-4-phenyl-N,N-di(propan-2-yl)but-3-enamide (PubChem CID 11470935) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (E)-2-oxo-4-phenyl-N,N-di(propan-2-yl)but-3-enamide.

Molecular Properties

Compound Name(E)-2-oxo-4-phenyl-N,N-di(propan-2-yl)but-3-enamide
PubChem CID11470935
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(E)-2-oxo-4-phenyl-N,N-di(propan-2-yl)but-3-enamide
SMILESCC(C)N(C(=O)C(=O)/C=C/c1ccccc1)C(C)C
InChIInChI=1S/C16H21NO2/c1-12(2)17(13(3)4)16(19)15(18)11-10-14-8-6-5-7-9-14/h5-13H,1-4H3/b11-10+
InChIKeyQEJXREWMRANWQW-ZHACJKMWSA-N
XLogP2.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-oxo-4-phenylbut-3-enamide
CID 57095227
N-fluoro-3-phenyl-N-propan-2-ylprop-2-enamide
CID 54163690
N,N-bis(2-hydroxyethyl)-2-oxo-4-phenylbut-3-enamide
CID 57194236
2-hydroxy-4-phenyl-N,N-di(propan-2-yl)but-3-enamide
CID 71399566
(E)-2-oxo-4-phenylbut-3-enoate
CID 6994167
potassium 2-oxo-4-phenylbut-3-enoate
CID 67784014
(E)-4-fluoro-1-phenylpent-1-en-3-one
CID 164677372
iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid
CID 87966578
(1Z,4E)-1-(dimethylamino)-2-methyl-5-phenylpenta-1,4-dien-3-one
CID 44725715
[(E,2S)-4-phenylbut-3-en-2-yl] N,N-di(propan-2-yl)carbamate
CID 15110199
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(Z)-3-phenylprop-2-enoic acid
CID 5372954

Frequently Asked Questions

What is the IUPAC name of (E)-2-oxo-4-phenyl-N,N-di(propan-2-yl)but-3-enamide?
The IUPAC name of (E)-2-oxo-4-phenyl-N,N-di(propan-2-yl)but-3-enamide (CID 11470935) is (E)-2-oxo-4-phenyl-N,N-di(propan-2-yl)but-3-enamide.
What is the SMILES notation for (E)-2-oxo-4-phenyl-N,N-di(propan-2-yl)but-3-enamide?
The canonical SMILES for (E)-2-oxo-4-phenyl-N,N-di(propan-2-yl)but-3-enamide is CC(C)N(C(=O)C(=O)/C=C/c1ccccc1)C(C)C.
What is the InChIKey of (E)-2-oxo-4-phenyl-N,N-di(propan-2-yl)but-3-enamide?
The InChIKey is QEJXREWMRANWQW-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12(2)17(13(3)4)16(19)15(18)11-10-14-8-6-5-7-9-14/h5-13H,1-4H3/b11-10+.
What are the key properties of (E)-2-oxo-4-phenyl-N,N-di(propan-2-yl)but-3-enamide?
(E)-2-oxo-4-phenyl-N,N-di(propan-2-yl)but-3-enamide has a molecular weight of 259.35 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-oxo-4-phenyl-N,N-di(propan-2-yl)but-3-enamide is sourced from PubChem (CID 11470935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).