N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide

C21H21N3O6 — CID 24624374

IUPACN'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCOc1ccccc1N1CC(C(=O)NNC(=O)C2COc3ccccc3O2)CC1=O
InChIInChI=1S/C21H21N3O6/c1-28-15-7-3-2-6-14(15)24-11-13(10-19(24)25)20(26)22-23-21(27)18-12-29-16-8-4-5-9-17(16)30-18/h2-9,13,18H,10-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyUPWXFGURFUOPGW-UHFFFAOYSA-N
MW411.41 g/mol
LogP1.04
Rot. Bonds4

About N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide

N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide (PubChem CID 24624374) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide
PubChem CID24624374
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCOc1ccccc1N1CC(C(=O)NNC(=O)C2COc3ccccc3O2)CC1=O
InChIInChI=1S/C21H21N3O6/c1-28-15-7-3-2-6-14(15)24-11-13(10-19(24)25)20(26)22-23-21(27)18-12-29-16-8-4-5-9-17(16)30-18/h2-9,13,18H,10-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyUPWXFGURFUOPGW-UHFFFAOYSA-N
XLogP1.04
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 29139321
(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7986706
1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2941796
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2572856
(3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075915
1-(2-methoxyphenyl)-5-oxo-N-pyrrolidin-3-ylpyrrolidine-3-carboxamide
CID 119453996
N'-(3-methoxy-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 46671173
N-(3,4-dimethoxyphenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51159017
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51147467
(3R)-N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 52800181
(3S)-N-(4-iodophenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1260458
(3S)-1-(2-methoxyphenyl)-5-oxo-N-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9004996

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide (CID 24624374) is N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide is COc1ccccc1N1CC(C(=O)NNC(=O)C2COc3ccccc3O2)CC1=O.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The InChIKey is UPWXFGURFUOPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-28-15-7-3-2-6-14(15)24-11-13(10-19(24)25)20(26)22-23-21(27)18-12-29-16-8-4-5-9-17(16)30-18/h2-9,13,18H,10-12H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide?
N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide has a molecular weight of 411.41 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide is sourced from PubChem (CID 24624374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).