(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide

C24H26N4O2 — CID 9088983

IUPAC(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)/C=C/c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C24H26N4O2/c1-18-8-7-9-19(2)24(18)26-22(29)17-27(3)23(30)13-12-21-14-25-28(16-21)15-20-10-5-4-6-11-20/h4-14,16H,15,17H2,1-3H3,(H,26,29)/b13-12+
InChIKeyFEUMMBWWVBNUIY-OUKQBFOZSA-N
MW402.50 g/mol
LogP3.66
Rot. Bonds7

About (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide

(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 9088983) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
PubChem CID9088983
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)/C=C/c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C24H26N4O2/c1-18-8-7-9-19(2)24(18)26-22(29)17-27(3)23(30)13-12-21-14-25-28(16-21)15-20-10-5-4-6-11-20/h4-14,16H,15,17H2,1-3H3,(H,26,29)/b13-12+
InChIKeyFEUMMBWWVBNUIY-OUKQBFOZSA-N
XLogP3.66
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.66
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

(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenylprop-2-enamide
CID 8500811
(E)-3-(1-benzylpyrazol-4-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]prop-2-enamide
CID 9076758
methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
CID 83765807
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylhexa-2,4-dienamide
CID 78784454
(E)-3-(1-benzylpyrazol-4-yl)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 9183564
(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide
CID 55370957
(E)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 51230206
(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-propoxyphenyl)prop-2-enamide
CID 55771191
(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 8500714
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9089683
(E)-3-(1-benzyltriazol-4-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]prop-2-enamide
CID 24503428
(E)-3-(1-benzylpyrazol-4-yl)-N'-ethyl-N'-(4-methylphenyl)prop-2-enehydrazide
CID 9092774

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide (CID 9088983) is (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide is Cc1cccc(C)c1NC(=O)CN(C)C(=O)/C=C/c1cnn(Cc2ccccc2)c1.
What is the InChIKey of (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The InChIKey is FEUMMBWWVBNUIY-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-18-8-7-9-19(2)24(18)26-22(29)17-27(3)23(30)13-12-21-14-25-28(16-21)15-20-10-5-4-6-11-20/h4-14,16H,15,17H2,1-3H3,(H,26,29)/b13-12+.
What are the key properties of (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide?
(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 402.50 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 9088983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).