N'-(3-bromo-4-ethoxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide

C19H20BrN3O5 — CID 17232744

IUPACN'-(3-bromo-4-ethoxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCCOc1ccc(C(=O)NNC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1Br
InChIInChI=1S/C19H20BrN3O5/c1-2-27-16-6-5-12(8-15(16)20)18(25)21-22-19(26)13-9-17(24)23(10-13)11-14-4-3-7-28-14/h3-8,13H,2,9-11H2,1H3,(H,21,25)(H,22,26)
InChIKeyPYRQCMNQTISYJO-UHFFFAOYSA-N
MW450.29 g/mol
LogP2.25
Rot. Bonds6

About N'-(3-bromo-4-ethoxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide

N'-(3-bromo-4-ethoxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide (PubChem CID 17232744) has the molecular formula C19H20BrN3O5 and a molecular weight of 450.29 g/mol. Its IUPAC name is N'-(3-bromo-4-ethoxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(3-bromo-4-ethoxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
PubChem CID17232744
Molecular FormulaC19H20BrN3O5
Molecular Weight450.29 g/mol
Exact Mass449.06
IUPAC NameN'-(3-bromo-4-ethoxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCCOc1ccc(C(=O)NNC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1Br
InChIInChI=1S/C19H20BrN3O5/c1-2-27-16-6-5-12(8-15(16)20)18(25)21-22-19(26)13-9-17(24)23(10-13)11-14-4-3-7-28-14/h3-8,13H,2,9-11H2,1H3,(H,21,25)(H,22,26)
InChIKeyPYRQCMNQTISYJO-UHFFFAOYSA-N
XLogP2.25
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17232871
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
CID 17232724
N'-(5-bromo-2-propan-2-yloxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
CID 17232740
2-ethoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
CID 17232825
N'-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
CID 17232608
N'-(2-butoxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
CID 17232688
1-(furan-2-ylmethyl)-5-oxo-N'-(2-pentoxybenzoyl)pyrrolidine-3-carbohydrazide
CID 17232694
1-(furan-2-ylmethyl)-N'-[2-(2-methoxyphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide
CID 17232632
1-(furan-2-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 47099759
N'-[2-(2-butan-2-ylphenoxy)propanoyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
CID 17232750
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]acetamide
CID 17232816
1-(furan-2-ylmethyl)-N'-heptanoyl-5-oxopyrrolidine-3-carbohydrazide
CID 54789420

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-ethoxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide?
The IUPAC name of N'-(3-bromo-4-ethoxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide (CID 17232744) is N'-(3-bromo-4-ethoxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide.
What is the SMILES notation for N'-(3-bromo-4-ethoxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide?
The canonical SMILES for N'-(3-bromo-4-ethoxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide is CCOc1ccc(C(=O)NNC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1Br.
What is the InChIKey of N'-(3-bromo-4-ethoxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide?
The InChIKey is PYRQCMNQTISYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O5/c1-2-27-16-6-5-12(8-15(16)20)18(25)21-22-19(26)13-9-17(24)23(10-13)11-14-4-3-7-28-14/h3-8,13H,2,9-11H2,1H3,(H,21,25)(H,22,26).
What are the key properties of N'-(3-bromo-4-ethoxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide?
N'-(3-bromo-4-ethoxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide has a molecular weight of 450.29 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-ethoxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide is sourced from PubChem (CID 17232744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).