2-chloro-N-[3-methyl-1-oxo-1-[2-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide

C21H25ClN4O3 — CID 4275693

About 2-chloro-N-[3-methyl-1-oxo-1-[2-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide

2-chloro-N-[3-methyl-1-oxo-1-[2-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide (PubChem CID 4275693) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-1-oxo-1-[2-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-methyl-1-oxo-1-[2-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide
• PubChem CID: 4275693
• Molecular Formula: C21H25ClN4O3
• Molecular Weight: 416.91 g/mol
• Exact Mass: 416.16
• IUPAC Name: 2-chloro-N-[3-methyl-1-oxo-1-[2-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide
• SMILES: CC(C)C(NC(=O)c1ccccc1Cl)C(=O)NN=Cc1ccc(N2CCCC2)o1
• InChI: InChI=1S/C21H25ClN4O3/c1-14(2)19(24-20(27)16-7-3-4-8-17(16)22)21(28)25-23-13-15-9-10-18(29-15)26-11-5-6-12-26/h3-4,7-10,13-14,19H,5-6,11-12H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: SJPCBWAPKZSKMY-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 86.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.91
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_furan_A(15)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-methyl-1-oxo-1-[2-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide?

The IUPAC name of 2-chloro-N-[3-methyl-1-oxo-1-[2-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide (CID 4275693) is 2-chloro-N-[3-methyl-1-oxo-1-[2-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[3-methyl-1-oxo-1-[2-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide?

The canonical SMILES for 2-chloro-N-[3-methyl-1-oxo-1-[2-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)NN=Cc1ccc(N2CCCC2)o1.

What is the InChIKey of 2-chloro-N-[3-methyl-1-oxo-1-[2-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide?

The InChIKey is SJPCBWAPKZSKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-14(2)19(24-20(27)16-7-3-4-8-17(16)22)21(28)25-23-13-15-9-10-18(29-15)26-11-5-6-12-26/h3-4,7-10,13-14,19H,5-6,11-12H2,1-2H3,(H,24,27)(H,25,28).

What are the key properties of 2-chloro-N-[3-methyl-1-oxo-1-[2-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide?

2-chloro-N-[3-methyl-1-oxo-1-[2-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide has a molecular weight of 416.91 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-methyl-1-oxo-1-[2-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide is sourced from PubChem (CID 4275693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).