N-(2-aminophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide

C17H19N3O4 — CID 119422458

IUPACN-(2-aminophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide
SMILESNc1ccccc1NC(=O)CCN1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C17H19N3O4/c18-9-3-1-2-4-10(9)19-13(21)7-8-20-16(22)14-11-5-6-12(24-11)15(14)17(20)23/h1-4,11-12,14-15H,5-8,18H2,(H,19,21)
InChIKeyWCBQOIRVAORXGZ-UHFFFAOYSA-N
MW329.36 g/mol
LogP0.76
Rot. Bonds4

About N-(2-aminophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide

N-(2-aminophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide (PubChem CID 119422458) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide
PubChem CID119422458
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC NameN-(2-aminophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide
SMILESNc1ccccc1NC(=O)CCN1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C17H19N3O4/c18-9-3-1-2-4-10(9)19-13(21)7-8-20-16(22)14-11-5-6-12(24-11)15(14)17(20)23/h1-4,11-12,14-15H,5-8,18H2,(H,19,21)
InChIKeyWCBQOIRVAORXGZ-UHFFFAOYSA-N
XLogP0.76
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-2-methylphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide
CID 120568858
N-(2-amino-2-phenylethyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide
CID 119528784
N-(2-aminophenyl)-3-(4-hydroxypiperidin-1-yl)propanamide
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N-(2-aminophenyl)-3-(1,3-dihydroisoindol-2-yl)propanamide
CID 62206919
3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-naphthalen-1-ylpropanamide
CID 50904275
N-(2-aminophenyl)-3-(4-cyclopropylpiperazin-1-yl)propanamide
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N-(2-aminophenyl)-3-(3-cyclopropyl-2-oxoimidazol-1-yl)propanamide
CID 80579397
3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methylphenyl)propanamide
CID 6541994
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide
CID 136528593
N-(2-aminophenyl)-3-(2-methylpiperidin-1-yl)propanamide
CID 16779613
N-(2-aminophenyl)-5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 58982081

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide?
The IUPAC name of N-(2-aminophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide (CID 119422458) is N-(2-aminophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide.
What is the SMILES notation for N-(2-aminophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide?
The canonical SMILES for N-(2-aminophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide is Nc1ccccc1NC(=O)CCN1C(=O)C2C3CCC(O3)C2C1=O.
What is the InChIKey of N-(2-aminophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide?
The InChIKey is WCBQOIRVAORXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c18-9-3-1-2-4-10(9)19-13(21)7-8-20-16(22)14-11-5-6-12(24-11)15(14)17(20)23/h1-4,11-12,14-15H,5-8,18H2,(H,19,21).
What are the key properties of N-(2-aminophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide?
N-(2-aminophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide has a molecular weight of 329.36 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide is sourced from PubChem (CID 119422458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).