(E)-N-[2-(3-tert-butyl-4-hydroxybenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide

C26H33N3O3 — CID 172614199

IUPAC(E)-N-[2-(3-tert-butyl-4-hydroxybenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCN(C)C/C=C/C(=O)N(C)c1cccc2c1CN(C(=O)c1ccc(O)c(C(C)(C)C)c1)C2
InChIInChI=1S/C26H33N3O3/c1-26(2,3)21-15-18(12-13-23(21)30)25(32)29-16-19-9-7-10-22(20(19)17-29)28(6)24(31)11-8-14-27(4)5/h7-13,15,30H,14,16-17H2,1-6H3/b11-8+
InChIKeyMCEWYVNGTMRZPY-DHZHZOJOSA-N
MW435.57 g/mol
LogP3.93
Rot. Bonds5

About (E)-N-[2-(3-tert-butyl-4-hydroxybenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide

(E)-N-[2-(3-tert-butyl-4-hydroxybenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 172614199) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is (E)-N-[2-(3-tert-butyl-4-hydroxybenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3-tert-butyl-4-hydroxybenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide
PubChem CID172614199
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name(E)-N-[2-(3-tert-butyl-4-hydroxybenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCN(C)C/C=C/C(=O)N(C)c1cccc2c1CN(C(=O)c1ccc(O)c(C(C)(C)C)c1)C2
InChIInChI=1S/C26H33N3O3/c1-26(2,3)21-15-18(12-13-23(21)30)25(32)29-16-19-9-7-10-22(20(19)17-29)28(6)24(31)11-8-14-27(4)5/h7-13,15,30H,14,16-17H2,1-6H3/b11-8+
InChIKeyMCEWYVNGTMRZPY-DHZHZOJOSA-N
XLogP3.93
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.93
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-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 172613884
(E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide
CID 172614171
(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide
CID 172614169
(E)-N-(2,3-dihydro-1H-inden-2-yl)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide
CID 172614154
(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-methoxyethyl)but-2-enamide
CID 172614091
(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-pyridin-4-ylethyl)but-2-enamide
CID 172614080
(E)-N-[2-[2,4-dihydroxy-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide
CID 172614193
1,3-dihydroisoindol-2-yl-[4-hydroxy-3-[(E)-2-hydroxy-5-phenylpent-4-en-2-yl]phenyl]methanone
CID 171354314
1,3-dihydroisoindol-2-yl-[4-hydroxy-3-(1-hydroxy-1-phenylethyl)phenyl]methanone
CID 171344383
(E)-4-(dimethylamino)-N-[2-(2-ethoxy-4,6-dihydroxy-3-methylbenzoyl)-1,3-dihydroisoindol-4-yl]but-2-enamide
CID 168899341
N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide
CID 172614098
ethyl 4-(3-tert-butyl-4-hydroxybenzoyl)piperazine-1-carboxylate
CID 59382289

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3-tert-butyl-4-hydroxybenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide?
The IUPAC name of (E)-N-[2-(3-tert-butyl-4-hydroxybenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 172614199) is (E)-N-[2-(3-tert-butyl-4-hydroxybenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[2-(3-tert-butyl-4-hydroxybenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide?
The canonical SMILES for (E)-N-[2-(3-tert-butyl-4-hydroxybenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide is CN(C)C/C=C/C(=O)N(C)c1cccc2c1CN(C(=O)c1ccc(O)c(C(C)(C)C)c1)C2.
What is the InChIKey of (E)-N-[2-(3-tert-butyl-4-hydroxybenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide?
The InChIKey is MCEWYVNGTMRZPY-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-26(2,3)21-15-18(12-13-23(21)30)25(32)29-16-19-9-7-10-22(20(19)17-29)28(6)24(31)11-8-14-27(4)5/h7-13,15,30H,14,16-17H2,1-6H3/b11-8+.
What are the key properties of (E)-N-[2-(3-tert-butyl-4-hydroxybenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide?
(E)-N-[2-(3-tert-butyl-4-hydroxybenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 435.57 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-tert-butyl-4-hydroxybenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 172614199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).