2-[(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide

C21H19N3O5 — CID 7326491

IUPAC2-[(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc4c(c3)OCCO4)C2=O)cc1
InChIInChI=1S/C21H19N3O5/c1-13-2-5-15(6-3-13)22-19(25)12-24-20(26)16(23-21(24)27)10-14-4-7-17-18(11-14)29-9-8-28-17/h2-7,10-11H,8-9,12H2,1H3,(H,22,25)(H,23,27)/b16-10+
InChIKeyNYVQUHQQNHIWCI-MHWRWJLKSA-N
MW393.40 g/mol
LogP2.30
Rot. Bonds4

About 2-[(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide

2-[(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 7326491) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-[(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
PubChem CID7326491
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name2-[(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc4c(c3)OCCO4)C2=O)cc1
InChIInChI=1S/C21H19N3O5/c1-13-2-5-15(6-3-13)22-19(25)12-24-20(26)16(23-21(24)27)10-14-4-7-17-18(11-14)29-9-8-28-17/h2-7,10-11H,8-9,12H2,1H3,(H,22,25)(H,23,27)/b16-10+
InChIKeyNYVQUHQQNHIWCI-MHWRWJLKSA-N
XLogP2.30
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(3-cyclopentyloxy-4-methoxyphenyl)methylidene]-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]imidazolidine-2,4-dione
CID 155531753
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]imidazolidine-2,4-dione
CID 118051679
2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(3-methylphenyl)acetamide
CID 2462061
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-1-carboxamide
CID 646367
2-{2-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy}-N-phenylacetamide
CID 1003958
5-(3-Ethoxy-4-hydroxybenzylidene)-3-(2-fluorobenzyl)-2,4-imidazolidinedione
CID 1210425
1-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
CID 1454941
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 2396181
(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide
CID 2450519
N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-N'-(4-methylphenyl)ethanediamide
CID 2951203
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 4781335
2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 5308092

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide (CID 7326491) is 2-[(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc4c(c3)OCCO4)C2=O)cc1.
What is the InChIKey of 2-[(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is NYVQUHQQNHIWCI-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-13-2-5-15(6-3-13)22-19(25)12-24-20(26)16(23-21(24)27)10-14-4-7-17-18(11-14)29-9-8-28-17/h2-7,10-11H,8-9,12H2,1H3,(H,22,25)(H,23,27)/b16-10+.
What are the key properties of 2-[(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide?
2-[(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 393.40 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 7326491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).