(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide

C26H29N3O2 — CID 55370957

IUPAC(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)/C=C/c1cc(C)n(-c2ccccc2)c1C
InChIInChI=1S/C26H29N3O2/c1-18-10-9-11-19(2)26(18)27-24(30)17-28(5)25(31)15-14-22-16-20(3)29(21(22)4)23-12-7-6-8-13-23/h6-16H,17H2,1-5H3,(H,27,30)/b15-14+
InChIKeyKJXWYDUYXREPIH-CCEZHUSRSA-N
MW415.54 g/mol
LogP4.82
Rot. Bonds6

About (E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide

(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide (PubChem CID 55370957) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide
PubChem CID55370957
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)/C=C/c1cc(C)n(-c2ccccc2)c1C
InChIInChI=1S/C26H29N3O2/c1-18-10-9-11-19(2)26(18)27-24(30)17-28(5)25(31)15-14-22-16-20(3)29(21(22)4)23-12-7-6-8-13-23/h6-16H,17H2,1-5H3,(H,27,30)/b15-14+
InChIKeyKJXWYDUYXREPIH-CCEZHUSRSA-N
XLogP4.82
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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)-N-(2,6-diethylphenyl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 18266697
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylhexa-2,4-dienamide
CID 78784454
(E)-3-(1-benzylpyrazol-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9088983
(E)-N-methyl-3-(4-methylphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 9219295
(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 8500714
(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-propoxyphenyl)prop-2-enamide
CID 55771191
(E)-N-(1-cyanopropan-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide
CID 56523462
N-cyclopropyl-4-[(E)-3-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzamide
CID 37276622
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 8752648
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857442
(E)-N-(2-anilino-2-oxoethyl)-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 46425147

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide (CID 55370957) is (E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide is Cc1cccc(C)c1NC(=O)CN(C)C(=O)/C=C/c1cc(C)n(-c2ccccc2)c1C.
What is the InChIKey of (E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide?
The InChIKey is KJXWYDUYXREPIH-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-18-10-9-11-19(2)26(18)27-24(30)17-28(5)25(31)15-14-22-16-20(3)29(21(22)4)23-12-7-6-8-13-23/h6-16H,17H2,1-5H3,(H,27,30)/b15-14+.
What are the key properties of (E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide?
(E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide has a molecular weight of 415.54 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 55370957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).