N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide

C22H26BrN3O5 — CID 17232724

IUPACN'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCC(C)(C)c1ccc(OCC(=O)NNC(=O)C2CC(=O)N(Cc3ccco3)C2)c(Br)c1
InChIInChI=1S/C22H26BrN3O5/c1-22(2,3)15-6-7-18(17(23)10-15)31-13-19(27)24-25-21(29)14-9-20(28)26(11-14)12-16-5-4-8-30-16/h4-8,10,14H,9,11-13H2,1-3H3,(H,24,27)(H,25,29)
InChIKeyCOLFXVZTQBKPQO-UHFFFAOYSA-N
MW492.37 g/mol
LogP2.91
Rot. Bonds6

About N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide

N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide (PubChem CID 17232724) has the molecular formula C22H26BrN3O5 and a molecular weight of 492.37 g/mol. Its IUPAC name is N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
PubChem CID17232724
Molecular FormulaC22H26BrN3O5
Molecular Weight492.37 g/mol
Exact Mass491.11
IUPAC NameN'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCC(C)(C)c1ccc(OCC(=O)NNC(=O)C2CC(=O)N(Cc3ccco3)C2)c(Br)c1
InChIInChI=1S/C22H26BrN3O5/c1-22(2,3)15-6-7-18(17(23)10-15)31-13-19(27)24-25-21(29)14-9-20(28)26(11-14)12-16-5-4-8-30-16/h4-8,10,14H,9,11-13H2,1-3H3,(H,24,27)(H,25,29)
InChIKeyCOLFXVZTQBKPQO-UHFFFAOYSA-N
XLogP2.91
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 52.91
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

1-(furan-2-ylmethyl)-N'-[2-(2-methoxyphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide
CID 17232632
N'-(3-bromo-4-ethoxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
CID 17232744
N'-(5-bromo-2-propan-2-yloxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
CID 17232740
1-(furan-2-ylmethyl)-N'-heptanoyl-5-oxopyrrolidine-3-carbohydrazide
CID 54789420
3-bromo-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17232871
1-(furan-2-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 47099759
N'-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
CID 17232608
methyl 2-[[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoate
CID 94094042
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]acetamide
CID 17232816
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]propanamide
CID 17232783
1-(furan-2-ylmethyl)-5-oxo-N'-(2-phenoxypropanoyl)pyrrolidine-3-carbohydrazide
CID 17232666
N'-(2-butoxybenzoyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
CID 17232688

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide?
The IUPAC name of N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide (CID 17232724) is N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide.
What is the SMILES notation for N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide?
The canonical SMILES for N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide is CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2CC(=O)N(Cc3ccco3)C2)c(Br)c1.
What is the InChIKey of N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide?
The InChIKey is COLFXVZTQBKPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O5/c1-22(2,3)15-6-7-18(17(23)10-15)31-13-19(27)24-25-21(29)14-9-20(28)26(11-14)12-16-5-4-8-30-16/h4-8,10,14H,9,11-13H2,1-3H3,(H,24,27)(H,25,29).
What are the key properties of N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide?
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide has a molecular weight of 492.37 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide is sourced from PubChem (CID 17232724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).