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

C19H23N3O4 — CID 119528784

IUPACN-(2-amino-2-phenylethyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide
SMILESNC(CNC(=O)CCN1C(=O)C2C3CCC(O3)C2C1=O)c1ccccc1
InChIInChI=1S/C19H23N3O4/c20-12(11-4-2-1-3-5-11)10-21-15(23)8-9-22-18(24)16-13-6-7-14(26-13)17(16)19(22)25/h1-5,12-14,16-17H,6-10,20H2,(H,21,23)
InChIKeyZSZWPTYRFCKGKE-UHFFFAOYSA-N
MW357.41 g/mol
LogP0.36
Rot. Bonds6

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

N-(2-amino-2-phenylethyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide (PubChem CID 119528784) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-(2-amino-2-phenylethyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(2-amino-2-phenylethyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide
PubChem CID119528784
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC NameN-(2-amino-2-phenylethyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide
SMILESNC(CNC(=O)CCN1C(=O)C2C3CCC(O3)C2C1=O)c1ccccc1
InChIInChI=1S/C19H23N3O4/c20-12(11-4-2-1-3-5-11)10-21-15(23)8-9-22-18(24)16-13-6-7-14(26-13)17(16)19(22)25/h1-5,12-14,16-17H,6-10,20H2,(H,21,23)
InChIKeyZSZWPTYRFCKGKE-UHFFFAOYSA-N
XLogP0.36
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-phenylethyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide
CID 119529406
N-(2-aminophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide
CID 119422458
N-(2-amino-2-phenylethyl)-3-(2-oxo-3,4-dihydroquinolin-1-yl)propanamide
CID 119527590
(2S)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetyl]amino]-2-phenylacetic acid
CID 119372320
N-(2-amino-2-phenylethyl)-3-(oxolan-3-yl)propanamide
CID 119528776
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-phenylpropyl]propanamide
CID 8912251
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]propanamide
CID 11934827
N-(2-amino-2-phenylethyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 63120307
[(1R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-phenylethyl]-dimethylazanium
CID 8918866
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)pentanamide
CID 63120587
N-(2-amino-2-phenylethyl)-3-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 119527916

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-phenylethyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide?
The IUPAC name of N-(2-amino-2-phenylethyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide (CID 119528784) is N-(2-amino-2-phenylethyl)-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-amino-2-phenylethyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide?
The canonical SMILES for N-(2-amino-2-phenylethyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide is NC(CNC(=O)CCN1C(=O)C2C3CCC(O3)C2C1=O)c1ccccc1.
What is the InChIKey of N-(2-amino-2-phenylethyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide?
The InChIKey is ZSZWPTYRFCKGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c20-12(11-4-2-1-3-5-11)10-21-15(23)8-9-22-18(24)16-13-6-7-14(26-13)17(16)19(22)25/h1-5,12-14,16-17H,6-10,20H2,(H,21,23).
What are the key properties of N-(2-amino-2-phenylethyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide?
N-(2-amino-2-phenylethyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide has a molecular weight of 357.41 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-phenylethyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide is sourced from PubChem (CID 119528784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).