3-bromo-N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]benzamide

C28H32BrN3O3 — CID 42781928

About 3-bromo-N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]benzamide

3-bromo-N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]benzamide (PubChem CID 42781928) has the molecular formula C28H32BrN3O3 and a molecular weight of 538.49 g/mol. Its IUPAC name is 3-bromo-N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]benzamide
• PubChem CID: 42781928
• Molecular Formula: C28H32BrN3O3
• Molecular Weight: 538.49 g/mol
• Exact Mass: 537.16
• IUPAC Name: 3-bromo-N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]benzamide
• SMILES: CCCCN(Cc1ccco1)c1ccc(NC(=O)c2cccc(Br)c2)cc1C(=O)N1CCCCC1
• InChI: InChI=1S/C28H32BrN3O3/c1-2-3-14-32(20-24-11-8-17-35-24)26-13-12-23(30-27(33)21-9-7-10-22(29)18-21)19-25(26)28(34)31-15-5-4-6-16-31/h7-13,17-19H,2-6,14-16,20H2,1H3,(H,30,33)
• InChIKey: RLNFVNRPZBFDEP-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.49
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]benzamide?

The IUPAC name of 3-bromo-N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]benzamide (CID 42781928) is 3-bromo-N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]benzamide.

What is the SMILES notation for 3-bromo-N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]benzamide?

The canonical SMILES for 3-bromo-N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]benzamide is CCCCN(Cc1ccco1)c1ccc(NC(=O)c2cccc(Br)c2)cc1C(=O)N1CCCCC1.

What is the InChIKey of 3-bromo-N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]benzamide?

The InChIKey is RLNFVNRPZBFDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN3O3/c1-2-3-14-32(20-24-11-8-17-35-24)26-13-12-23(30-27(33)21-9-7-10-22(29)18-21)19-25(26)28(34)31-15-5-4-6-16-31/h7-13,17-19H,2-6,14-16,20H2,1H3,(H,30,33).

What are the key properties of 3-bromo-N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]benzamide?

3-bromo-N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]benzamide has a molecular weight of 538.49 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 42781928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).