N-[3-[bis(2-methylpropyl)amino]propyl]-1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide

C28H43ClN4O2 — CID 20859948

About N-[3-[bis(2-methylpropyl)amino]propyl]-1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide

N-[3-[bis(2-methylpropyl)amino]propyl]-1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide (PubChem CID 20859948) has the molecular formula C28H43ClN4O2 and a molecular weight of 503.13 g/mol. Its IUPAC name is N-[3-[bis(2-methylpropyl)amino]propyl]-1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[bis(2-methylpropyl)amino]propyl]-1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide
• PubChem CID: 20859948
• Molecular Formula: C28H43ClN4O2
• Molecular Weight: 503.13 g/mol
• Exact Mass: 502.31
• IUPAC Name: N-[3-[bis(2-methylpropyl)amino]propyl]-1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide
• SMILES: Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)NCCCN(CC(C)C)CC(C)C)C1
• InChI: InChI=1S/C28H43ClN4O2/c1-20(2)16-32(17-21(3)4)15-7-13-30-27(34)24-8-6-14-33(18-24)19-26-22(5)35-28(31-26)23-9-11-25(29)12-10-23/h9-12,20-21,24H,6-8,13-19H2,1-5H3,(H,30,34)
• InChIKey: RNEXYRUGYRDLQI-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 61.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.13
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[bis(2-methylpropyl)amino]propyl]-1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide?

The IUPAC name of N-[3-[bis(2-methylpropyl)amino]propyl]-1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide (CID 20859948) is N-[3-[bis(2-methylpropyl)amino]propyl]-1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide.

What is the SMILES notation for N-[3-[bis(2-methylpropyl)amino]propyl]-1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide?

The canonical SMILES for N-[3-[bis(2-methylpropyl)amino]propyl]-1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide is Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)NCCCN(CC(C)C)CC(C)C)C1.

What is the InChIKey of N-[3-[bis(2-methylpropyl)amino]propyl]-1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide?

The InChIKey is RNEXYRUGYRDLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43ClN4O2/c1-20(2)16-32(17-21(3)4)15-7-13-30-27(34)24-8-6-14-33(18-24)19-26-22(5)35-28(31-26)23-9-11-25(29)12-10-23/h9-12,20-21,24H,6-8,13-19H2,1-5H3,(H,30,34).

What are the key properties of N-[3-[bis(2-methylpropyl)amino]propyl]-1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide?

N-[3-[bis(2-methylpropyl)amino]propyl]-1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide has a molecular weight of 503.13 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[bis(2-methylpropyl)amino]propyl]-1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 20859948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).