(E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-methoxyprop-2-enamide

C16H16N2O3 — CID 11808211

IUPAC(E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-methoxyprop-2-enamide
SMILESCONC(=O)/C=C/c1cc(C(=O)c2ccccc2)cn1C
InChIInChI=1S/C16H16N2O3/c1-18-11-13(16(20)12-6-4-3-5-7-12)10-14(18)8-9-15(19)17-21-2/h3-11H,1-2H3,(H,17,19)/b9-8+
InChIKeyNUXHHLGSZKSKPE-CMDGGOBGSA-N
MW284.32 g/mol
LogP1.95
Rot. Bonds5

About (E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-methoxyprop-2-enamide

(E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-methoxyprop-2-enamide (PubChem CID 11808211) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is (E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-methoxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-methoxyprop-2-enamide
PubChem CID11808211
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name(E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-methoxyprop-2-enamide
SMILESCONC(=O)/C=C/c1cc(C(=O)c2ccccc2)cn1C
InChIInChI=1S/C16H16N2O3/c1-18-11-13(16(20)12-6-4-3-5-7-12)10-14(18)8-9-15(19)17-21-2/h3-11H,1-2H3,(H,17,19)/b9-8+
InChIKeyNUXHHLGSZKSKPE-CMDGGOBGSA-N
XLogP1.95
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-hydroxyprop-2-enamide
CID 5278571
(E)-3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enimidamide
CID 11139651
2-[(4-benzoyl-1-methylpyrrol-2-yl)methylidene]-N,N'-dihydroxypropanediamide
CID 11267472
methyl 2-amino-3-(4-benzoyl-1-methylpyrrol-2-yl)propanoate
CID 170883356
(E)-N-hydroxy-3-[1-methyl-4-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]pyrrol-2-yl]prop-2-enamide
CID 11232139
ethyl (E)-3-(4-benzoyl-1-phenylpyrrol-2-yl)prop-2-enoate
CID 10871677
N-methoxy-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 76915367
(E)-N-hydroxy-3-[1-methyl-4-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]pyrrol-2-yl]prop-2-enamide
CID 11337741
4-(2,6-difluorobenzoyl)-1-methylpyrrole-2-carbaldehyde
CID 3728632
(4-benzoylphenyl)-phenylmethanone;ethane;methoxymethane
CID 91498275
diphenylmethanone;ethane
CID 158014879
(E)-3-(3-anilinosulfanylphenyl)-N-methoxyprop-2-enamide
CID 174308218

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-methoxyprop-2-enamide?
The IUPAC name of (E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-methoxyprop-2-enamide (CID 11808211) is (E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-methoxyprop-2-enamide.
What is the SMILES notation for (E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-methoxyprop-2-enamide?
The canonical SMILES for (E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-methoxyprop-2-enamide is CONC(=O)/C=C/c1cc(C(=O)c2ccccc2)cn1C.
What is the InChIKey of (E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-methoxyprop-2-enamide?
The InChIKey is NUXHHLGSZKSKPE-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-18-11-13(16(20)12-6-4-3-5-7-12)10-14(18)8-9-15(19)17-21-2/h3-11H,1-2H3,(H,17,19)/b9-8+.
What are the key properties of (E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-methoxyprop-2-enamide?
(E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-methoxyprop-2-enamide has a molecular weight of 284.32 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-methoxyprop-2-enamide is sourced from PubChem (CID 11808211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).