N-(3-acetamidophenyl)-2-prop-2-enoyl-1,3-dihydroisoindole-1-carboxamide

C20H19N3O3 — CID 172889616

IUPACN-(3-acetamidophenyl)-2-prop-2-enoyl-1,3-dihydroisoindole-1-carboxamide
SMILESC=CC(=O)N1Cc2ccccc2C1C(=O)Nc1cccc(NC(C)=O)c1
InChIInChI=1S/C20H19N3O3/c1-3-18(25)23-12-14-7-4-5-10-17(14)19(23)20(26)22-16-9-6-8-15(11-16)21-13(2)24/h3-11,19H,1,12H2,2H3,(H,21,24)(H,22,26)
InChIKeyJUDYFZBRPUAUHG-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.85
Rot. Bonds4

About N-(3-acetamidophenyl)-2-prop-2-enoyl-1,3-dihydroisoindole-1-carboxamide

N-(3-acetamidophenyl)-2-prop-2-enoyl-1,3-dihydroisoindole-1-carboxamide (PubChem CID 172889616) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-prop-2-enoyl-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-prop-2-enoyl-1,3-dihydroisoindole-1-carboxamide
PubChem CID172889616
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC NameN-(3-acetamidophenyl)-2-prop-2-enoyl-1,3-dihydroisoindole-1-carboxamide
SMILESC=CC(=O)N1Cc2ccccc2C1C(=O)Nc1cccc(NC(C)=O)c1
InChIInChI=1S/C20H19N3O3/c1-3-18(25)23-12-14-7-4-5-10-17(14)19(23)20(26)22-16-9-6-8-15(11-16)21-13(2)24/h3-11,19H,1,12H2,2H3,(H,21,24)(H,22,26)
InChIKeyJUDYFZBRPUAUHG-UHFFFAOYSA-N
XLogP2.85
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one
CID 166406899
(4R)-N-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 155140615
(2R)-N-(3-acetamidophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 41045133
2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-phenyl-1,3-dihydroisoindole-1-carboxamide;hydrochloride
CID 90040899
N-(3-acetamidophenyl)cyclobutanecarboxamide
CID 2666370
N-(3-acetamidophenyl)-1-methyl-2-oxo-3,4-dihydroquinoline-4-carboxamide
CID 110703069
N-(3-iodophenyl)-1-prop-2-enoylazetidine-3-carboxamide
CID 177358826
N-(3-acetamidophenyl)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)cyclopropane-1-carboxamide
CID 109141456
trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 792081
N-(3-acetylphenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64857039
benzyl 1-[[3-(1H-indol-5-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
CID 69027285
N-(3-acetamidophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108948166

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-prop-2-enoyl-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of N-(3-acetamidophenyl)-2-prop-2-enoyl-1,3-dihydroisoindole-1-carboxamide (CID 172889616) is N-(3-acetamidophenyl)-2-prop-2-enoyl-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-prop-2-enoyl-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-prop-2-enoyl-1,3-dihydroisoindole-1-carboxamide is C=CC(=O)N1Cc2ccccc2C1C(=O)Nc1cccc(NC(C)=O)c1.
What is the InChIKey of N-(3-acetamidophenyl)-2-prop-2-enoyl-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is JUDYFZBRPUAUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-3-18(25)23-12-14-7-4-5-10-17(14)19(23)20(26)22-16-9-6-8-15(11-16)21-13(2)24/h3-11,19H,1,12H2,2H3,(H,21,24)(H,22,26).
What are the key properties of N-(3-acetamidophenyl)-2-prop-2-enoyl-1,3-dihydroisoindole-1-carboxamide?
N-(3-acetamidophenyl)-2-prop-2-enoyl-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-prop-2-enoyl-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 172889616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).