1-butyl-N'-(3-chlorobenzoyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide

C23H26ClN3O4 — CID 46636225

IUPAC1-butyl-N'-(3-chlorobenzoyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCCCCN1C(=O)CC(C(=O)NNC(=O)c2cccc(Cl)c2)C1c1ccc(OC)cc1
InChIInChI=1S/C23H26ClN3O4/c1-3-4-12-27-20(28)14-19(21(27)15-8-10-18(31-2)11-9-15)23(30)26-25-22(29)16-6-5-7-17(24)13-16/h5-11,13,19,21H,3-4,12,14H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyCNAGFUPQEPAKLC-UHFFFAOYSA-N
MW443.93 g/mol
LogP3.50
Rot. Bonds7

About 1-butyl-N'-(3-chlorobenzoyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide

1-butyl-N'-(3-chlorobenzoyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide (PubChem CID 46636225) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is 1-butyl-N'-(3-chlorobenzoyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide.

Molecular Properties

Compound Name1-butyl-N'-(3-chlorobenzoyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide
PubChem CID46636225
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC Name1-butyl-N'-(3-chlorobenzoyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCCCCN1C(=O)CC(C(=O)NNC(=O)c2cccc(Cl)c2)C1c1ccc(OC)cc1
InChIInChI=1S/C23H26ClN3O4/c1-3-4-12-27-20(28)14-19(21(27)15-8-10-18(31-2)11-9-15)23(30)26-25-22(29)16-6-5-7-17(24)13-16/h5-11,13,19,21H,3-4,12,14H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyCNAGFUPQEPAKLC-UHFFFAOYSA-N
XLogP3.50
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N'-(3-chlorobenzoyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The IUPAC name of 1-butyl-N'-(3-chlorobenzoyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide (CID 46636225) is 1-butyl-N'-(3-chlorobenzoyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide.
What is the SMILES notation for 1-butyl-N'-(3-chlorobenzoyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The canonical SMILES for 1-butyl-N'-(3-chlorobenzoyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide is CCCCN1C(=O)CC(C(=O)NNC(=O)c2cccc(Cl)c2)C1c1ccc(OC)cc1.
What is the InChIKey of 1-butyl-N'-(3-chlorobenzoyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide?
The InChIKey is CNAGFUPQEPAKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4/c1-3-4-12-27-20(28)14-19(21(27)15-8-10-18(31-2)11-9-15)23(30)26-25-22(29)16-6-5-7-17(24)13-16/h5-11,13,19,21H,3-4,12,14H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of 1-butyl-N'-(3-chlorobenzoyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide?
1-butyl-N'-(3-chlorobenzoyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide has a molecular weight of 443.93 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N'-(3-chlorobenzoyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbohydrazide is sourced from PubChem (CID 46636225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).