N-(4-benzoylphenyl)-4-(2-methylprop-2-enoylamino)butanamide

C21H22N2O3 — CID 141452779

IUPACN-(4-benzoylphenyl)-4-(2-methylprop-2-enoylamino)butanamide
SMILESC=C(C)C(=O)NCCCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H22N2O3/c1-15(2)21(26)22-14-6-9-19(24)23-18-12-10-17(11-13-18)20(25)16-7-4-3-5-8-16/h3-5,7-8,10-13H,1,6,9,14H2,2H3,(H,22,26)(H,23,24)
InChIKeyNEDURZDXITXYDC-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.33
Rot. Bonds8

About N-(4-benzoylphenyl)-4-(2-methylprop-2-enoylamino)butanamide

N-(4-benzoylphenyl)-4-(2-methylprop-2-enoylamino)butanamide (PubChem CID 141452779) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-(4-benzoylphenyl)-4-(2-methylprop-2-enoylamino)butanamide.

Molecular Properties

Compound NameN-(4-benzoylphenyl)-4-(2-methylprop-2-enoylamino)butanamide
PubChem CID141452779
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-(4-benzoylphenyl)-4-(2-methylprop-2-enoylamino)butanamide
SMILESC=C(C)C(=O)NCCCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H22N2O3/c1-15(2)21(26)22-14-6-9-19(24)23-18-12-10-17(11-13-18)20(25)16-7-4-3-5-8-16/h3-5,7-8,10-13H,1,6,9,14H2,2H3,(H,22,26)(H,23,24)
InChIKeyNEDURZDXITXYDC-UHFFFAOYSA-N
XLogP3.33
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-(2-methylprop-2-enoylamino)-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]undecanamide
CID 102065939
N-(4-hydroxyphenyl)-11-(2-methylprop-2-enoylamino)undecanamide
CID 101032616
6-(2-oxopropanoylamino)-N-phenylhexanamide
CID 162677801
4-(4-benzamidobutanoylamino)benzamide
CID 29374160
N-(2-acetamidoethyl)-4-(4-phenylbutanoylamino)benzamide
CID 121062141
N-[4-oxo-4-[4-(trifluoromethoxy)anilino]butyl]benzamide
CID 39753699
4-[4-(methylamino)butanoylamino]-N-(2-phenylethyl)benzamide
CID 119749170
N,N'-bis(4-benzamidophenyl)hexanediamide
CID 17235924
N-(4-acetylphenyl)-4-(methylamino)butanamide
CID 61258439
4-(methylamino)-N-phenylbutanamide;hydrochloride
CID 75493451
4-acetamido-N-[4-(5-phenyl-1,3-thiazol-2-yl)phenyl]butanamide
CID 171835852
4-(6-benzamidohexanoylamino)-N-[2-(diethylamino)ethyl]benzamide
CID 110839377

Frequently Asked Questions

What is the IUPAC name of N-(4-benzoylphenyl)-4-(2-methylprop-2-enoylamino)butanamide?
The IUPAC name of N-(4-benzoylphenyl)-4-(2-methylprop-2-enoylamino)butanamide (CID 141452779) is N-(4-benzoylphenyl)-4-(2-methylprop-2-enoylamino)butanamide.
What is the SMILES notation for N-(4-benzoylphenyl)-4-(2-methylprop-2-enoylamino)butanamide?
The canonical SMILES for N-(4-benzoylphenyl)-4-(2-methylprop-2-enoylamino)butanamide is C=C(C)C(=O)NCCCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of N-(4-benzoylphenyl)-4-(2-methylprop-2-enoylamino)butanamide?
The InChIKey is NEDURZDXITXYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-15(2)21(26)22-14-6-9-19(24)23-18-12-10-17(11-13-18)20(25)16-7-4-3-5-8-16/h3-5,7-8,10-13H,1,6,9,14H2,2H3,(H,22,26)(H,23,24).
What are the key properties of N-(4-benzoylphenyl)-4-(2-methylprop-2-enoylamino)butanamide?
N-(4-benzoylphenyl)-4-(2-methylprop-2-enoylamino)butanamide has a molecular weight of 350.42 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzoylphenyl)-4-(2-methylprop-2-enoylamino)butanamide is sourced from PubChem (CID 141452779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).