N-benzyl-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

C21H20N2O4 — CID 2950251

IUPACN-benzyl-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C21H20N2O4/c24-19(22-12-14-5-2-1-3-6-14)15-8-9-17-18(11-15)21(26)23(20(17)25)13-16-7-4-10-27-16/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,22,24)
InChIKeyCHFJRKHXTCCWEI-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.39
Rot. Bonds5

About N-benzyl-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

N-benzyl-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (PubChem CID 2950251) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is N-benzyl-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
PubChem CID2950251
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC NameN-benzyl-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C21H20N2O4/c24-19(22-12-14-5-2-1-3-6-14)15-8-9-17-18(11-15)21(26)23(20(17)25)13-16-7-4-10-27-16/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,22,24)
InChIKeyCHFJRKHXTCCWEI-UHFFFAOYSA-N
XLogP2.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)-3-methyl-N-(oxolan-2-ylmethyl)-4-phenylbenzamide
CID 42611262
2-(2-methoxyethyl)-3-oxo-N-(2-phenylethyl)isoindoline-4-carboxamide
CID 20855922
2-(2-Hydroxyethyl)-5-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 1076643
2,2'-(Oxybis(ethane-2,1-diyl))bis(isoindoline-1,3-dione)
CID 247817
2-(Oxolan-2-ylmethyl)isoindole-1,3-dione
CID 2883188
N-(Tetrahydro-2-furanylmethyl)-1-naphthamide
CID 2932372
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 2906063
N-(4-methylbenzyl)-3-oxo-2-propylisoindoline-4-carboxamide
CID 16193483
ethyl 3-(4-methylphenyl)-3-{[(3-oxo-2-propyl-2,3-dihydro-1H-isoindol-4-yl)carbonyl]amino}propanoate
CID 16193625
2-(3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-4-carboxamide
CID 73776799
N-benzyl-2-ethyl-1,3-dioxoisoindole-5-carboxamide
CID 976512
N-cyclohexyl-2-methyl-1,3-dioxo-5-isoindolinecarboxamide
CID 976814

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of N-benzyl-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (CID 2950251) is N-benzyl-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-benzyl-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for N-benzyl-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is O=C(NCc1ccccc1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O.
What is the InChIKey of N-benzyl-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The InChIKey is CHFJRKHXTCCWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-19(22-12-14-5-2-1-3-6-14)15-8-9-17-18(11-15)21(26)23(20(17)25)13-16-7-4-10-27-16/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,22,24).
What are the key properties of N-benzyl-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
N-benzyl-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide has a molecular weight of 364.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 2950251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).