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

C33H43N3O3 — CID 42665495

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

N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide (PubChem CID 42665495) has the molecular formula C33H43N3O3 and a molecular weight of 529.73 g/mol. Its IUPAC name is N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide.

Molecular Properties

• Compound Name: N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide
• PubChem CID: 42665495
• Molecular Formula: C33H43N3O3
• Molecular Weight: 529.73 g/mol
• Exact Mass: 529.33
• IUPAC Name: N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide
• SMILES: CCCCCc1ccc(C(=O)Nc2ccc(N(CCCC)Cc3ccco3)c(C(=O)N3CCCCC3)c2)cc1
• InChI: InChI=1S/C33H43N3O3/c1-3-5-8-12-26-14-16-27(17-15-26)32(37)34-28-18-19-31(30(24-28)33(38)35-21-9-7-10-22-35)36(20-6-4-2)25-29-13-11-23-39-29/h11,13-19,23-24H,3-10,12,20-22,25H2,1-2H3,(H,34,37)
• InChIKey: KJCMEIBUMLQNNI-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.73
LogP ≤ 5	7.70
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide (CID 42665495) is N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide.

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

The canonical SMILES for N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)Nc2ccc(N(CCCC)Cc3ccco3)c(C(=O)N3CCCCC3)c2)cc1.

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

The InChIKey is KJCMEIBUMLQNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O3/c1-3-5-8-12-26-14-16-27(17-15-26)32(37)34-28-18-19-31(30(24-28)33(38)35-21-9-7-10-22-35)36(20-6-4-2)25-29-13-11-23-39-29/h11,13-19,23-24H,3-10,12,20-22,25H2,1-2H3,(H,34,37).

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

N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide has a molecular weight of 529.73 g/mol, XLogP of 7.70, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide is sourced from PubChem (CID 42665495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).