(E)-4-(dimethylamino)-N-[2-(2-ethoxy-4,6-dihydroxy-3-methylbenzoyl)-1,3-dihydroisoindol-4-yl]but-2-enamide

C24H29N3O5 — CID 168899341

IUPAC(E)-4-(dimethylamino)-N-[2-(2-ethoxy-4,6-dihydroxy-3-methylbenzoyl)-1,3-dihydroisoindol-4-yl]but-2-enamide
SMILESCCOc1c(C)c(O)cc(O)c1C(=O)N1Cc2cccc(NC(=O)/C=C/CN(C)C)c2C1
InChIInChI=1S/C24H29N3O5/c1-5-32-23-15(2)19(28)12-20(29)22(23)24(31)27-13-16-8-6-9-18(17(16)14-27)25-21(30)10-7-11-26(3)4/h6-10,12,28-29H,5,11,13-14H2,1-4H3,(H,25,30)/b10-7+
InChIKeyKVYRWUUCWBRPDO-JXMROGBWSA-N
MW439.51 g/mol
LogP3.02
Rot. Bonds7

About (E)-4-(dimethylamino)-N-[2-(2-ethoxy-4,6-dihydroxy-3-methylbenzoyl)-1,3-dihydroisoindol-4-yl]but-2-enamide

(E)-4-(dimethylamino)-N-[2-(2-ethoxy-4,6-dihydroxy-3-methylbenzoyl)-1,3-dihydroisoindol-4-yl]but-2-enamide (PubChem CID 168899341) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[2-(2-ethoxy-4,6-dihydroxy-3-methylbenzoyl)-1,3-dihydroisoindol-4-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[2-(2-ethoxy-4,6-dihydroxy-3-methylbenzoyl)-1,3-dihydroisoindol-4-yl]but-2-enamide
PubChem CID168899341
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name(E)-4-(dimethylamino)-N-[2-(2-ethoxy-4,6-dihydroxy-3-methylbenzoyl)-1,3-dihydroisoindol-4-yl]but-2-enamide
SMILESCCOc1c(C)c(O)cc(O)c1C(=O)N1Cc2cccc(NC(=O)/C=C/CN(C)C)c2C1
InChIInChI=1S/C24H29N3O5/c1-5-32-23-15(2)19(28)12-20(29)22(23)24(31)27-13-16-8-6-9-18(17(16)14-27)25-21(30)10-7-11-26(3)4/h6-10,12,28-29H,5,11,13-14H2,1-4H3,(H,25,30)/b10-7+
InChIKeyKVYRWUUCWBRPDO-JXMROGBWSA-N
XLogP3.02
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[2-(cyclohexylmethoxy)-4,6-dihydroxy-3-methylbenzoyl]-1,3-dihydroisoindol-4-yl]-4-pyrrolidin-1-ylbut-2-enamide
CID 168899379
(E)-N-[2-[2,4-dihydroxy-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide
CID 172614193
(3-chloro-4,6-dihydroxy-2-methylphenyl)-[4-(methylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 172613755
(E)-N-[5-chloro-2-(3-chloro-4-hydroxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide
CID 172613754
(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-(3-tert-butyl-4-hydroxybenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 172614199
(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-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)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide
CID 118034064
(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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[2-(2-ethoxy-4,6-dihydroxy-3-methylbenzoyl)-1,3-dihydroisoindol-4-yl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[2-(2-ethoxy-4,6-dihydroxy-3-methylbenzoyl)-1,3-dihydroisoindol-4-yl]but-2-enamide (CID 168899341) is (E)-4-(dimethylamino)-N-[2-(2-ethoxy-4,6-dihydroxy-3-methylbenzoyl)-1,3-dihydroisoindol-4-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[2-(2-ethoxy-4,6-dihydroxy-3-methylbenzoyl)-1,3-dihydroisoindol-4-yl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[2-(2-ethoxy-4,6-dihydroxy-3-methylbenzoyl)-1,3-dihydroisoindol-4-yl]but-2-enamide is CCOc1c(C)c(O)cc(O)c1C(=O)N1Cc2cccc(NC(=O)/C=C/CN(C)C)c2C1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[2-(2-ethoxy-4,6-dihydroxy-3-methylbenzoyl)-1,3-dihydroisoindol-4-yl]but-2-enamide?
The InChIKey is KVYRWUUCWBRPDO-JXMROGBWSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-5-32-23-15(2)19(28)12-20(29)22(23)24(31)27-13-16-8-6-9-18(17(16)14-27)25-21(30)10-7-11-26(3)4/h6-10,12,28-29H,5,11,13-14H2,1-4H3,(H,25,30)/b10-7+.
What are the key properties of (E)-4-(dimethylamino)-N-[2-(2-ethoxy-4,6-dihydroxy-3-methylbenzoyl)-1,3-dihydroisoindol-4-yl]but-2-enamide?
(E)-4-(dimethylamino)-N-[2-(2-ethoxy-4,6-dihydroxy-3-methylbenzoyl)-1,3-dihydroisoindol-4-yl]but-2-enamide has a molecular weight of 439.51 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[2-(2-ethoxy-4,6-dihydroxy-3-methylbenzoyl)-1,3-dihydroisoindol-4-yl]but-2-enamide is sourced from PubChem (CID 168899341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).