N-benzyl-3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide

C18H19ClN2O3 — CID 2901984

IUPACN-benzyl-3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)NCc1ccccc1
InChIInChI=1S/C18H19ClN2O3/c19-13-6-7-14-15(10-13)18(24)21(17(14)23)9-8-16(22)20-11-12-4-2-1-3-5-12/h1-6,14-15H,7-11H2,(H,20,22)
InChIKeyUFBKRPGUALSFDG-UHFFFAOYSA-N
MW346.81 g/mol
LogP2.21
Rot. Bonds5

About N-benzyl-3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide

N-benzyl-3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide (PubChem CID 2901984) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is N-benzyl-3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-benzyl-3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
PubChem CID2901984
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC NameN-benzyl-3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)NCc1ccccc1
InChIInChI=1S/C18H19ClN2O3/c19-13-6-7-14-15(10-13)18(24)21(17(14)23)9-8-16(22)20-11-12-4-2-1-3-5-12/h1-6,14-15H,7-11H2,(H,20,22)
InChIKeyUFBKRPGUALSFDG-UHFFFAOYSA-N
XLogP2.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
The IUPAC name of N-benzyl-3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide (CID 2901984) is N-benzyl-3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide.
What is the SMILES notation for N-benzyl-3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
The canonical SMILES for N-benzyl-3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide is O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
The InChIKey is UFBKRPGUALSFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c19-13-6-7-14-15(10-13)18(24)21(17(14)23)9-8-16(22)20-11-12-4-2-1-3-5-12/h1-6,14-15H,7-11H2,(H,20,22).
What are the key properties of N-benzyl-3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
N-benzyl-3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide has a molecular weight of 346.81 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 2901984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).