N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide

C20H19N3O5 — CID 18584418

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1cccc(N2CCCC2=O)c1
InChIInChI=1S/C20H19N3O5/c24-18-5-2-8-23(18)15-4-1-3-14(10-15)22-20(26)19(25)21-11-13-6-7-16-17(9-13)28-12-27-16/h1,3-4,6-7,9-10H,2,5,8,11-12H2,(H,21,25)(H,22,26)
InChIKeyKFDNFFALCKOLEW-UHFFFAOYSA-N
MW381.39 g/mol
LogP1.80
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide (PubChem CID 18584418) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
PubChem CID18584418
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1cccc(N2CCCC2=O)c1
InChIInChI=1S/C20H19N3O5/c24-18-5-2-8-23(18)15-4-1-3-14(10-15)22-20(26)19(25)21-11-13-6-7-16-17(9-13)28-12-27-16/h1,3-4,6-7,9-10H,2,5,8,11-12H2,(H,21,25)(H,22,26)
InChIKeyKFDNFFALCKOLEW-UHFFFAOYSA-N
XLogP1.80
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 18584460
N-[(4-methylphenyl)methyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 18584462
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide
CID 3136649
N'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 2989792
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108985031
N-[2-(dimethylamino)ethyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 18584414
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-oxopiperidin-1-yl)benzamide
CID 18093380
N'-[3-(2-oxopiperidin-1-yl)phenyl]-N-propyloxamide
CID 30679921
1-[(4-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 38169682
N-[(2R)-2-hydroxy-2-phenylpropyl]-N'-[3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 95368106
N-(4-methylphenyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679439
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-oxopyrrolidin-1-yl)anilino]acetamide
CID 26542953

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide (CID 18584418) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide is O=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1cccc(N2CCCC2=O)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide?
The InChIKey is KFDNFFALCKOLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c24-18-5-2-8-23(18)15-4-1-3-14(10-15)22-20(26)19(25)21-11-13-6-7-16-17(9-13)28-12-27-16/h1,3-4,6-7,9-10H,2,5,8,11-12H2,(H,21,25)(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide has a molecular weight of 381.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide is sourced from PubChem (CID 18584418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).