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

C18H21N3O4 — CID 120568858

IUPACN-(5-amino-2-methylphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide
SMILESCc1ccc(N)cc1NC(=O)CCN1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C18H21N3O4/c1-9-2-3-10(19)8-11(9)20-14(22)6-7-21-17(23)15-12-4-5-13(25-12)16(15)18(21)24/h2-3,8,12-13,15-16H,4-7,19H2,1H3,(H,20,22)
InChIKeyXIEYGWOPZPWDEL-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.07
Rot. Bonds4

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

N-(5-amino-2-methylphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide (PubChem CID 120568858) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is N-(5-amino-2-methylphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(5-amino-2-methylphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide
PubChem CID120568858
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC NameN-(5-amino-2-methylphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide
SMILESCc1ccc(N)cc1NC(=O)CCN1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C18H21N3O4/c1-9-2-3-10(19)8-11(9)20-14(22)6-7-21-17(23)15-12-4-5-13(25-12)16(15)18(21)24/h2-3,8,12-13,15-16H,4-7,19H2,1H3,(H,20,22)
InChIKeyXIEYGWOPZPWDEL-UHFFFAOYSA-N
XLogP1.07
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.07
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

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N-(5-amino-2-methylphenyl)-3-(4-hydroxy-4-methylpiperidin-1-yl)propanamide
CID 81099067
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-methylphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide?
The IUPAC name of N-(5-amino-2-methylphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide (CID 120568858) is N-(5-amino-2-methylphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide.
What is the SMILES notation for N-(5-amino-2-methylphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide?
The canonical SMILES for N-(5-amino-2-methylphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide is Cc1ccc(N)cc1NC(=O)CCN1C(=O)C2C3CCC(O3)C2C1=O.
What is the InChIKey of N-(5-amino-2-methylphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide?
The InChIKey is XIEYGWOPZPWDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-9-2-3-10(19)8-11(9)20-14(22)6-7-21-17(23)15-12-4-5-13(25-12)16(15)18(21)24/h2-3,8,12-13,15-16H,4-7,19H2,1H3,(H,20,22).
What are the key properties of N-(5-amino-2-methylphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide?
N-(5-amino-2-methylphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide has a molecular weight of 343.38 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-methylphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide is sourced from PubChem (CID 120568858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).