1-[(4-bromophenyl)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide

C26H35BrN2O2 — CID 133217343

About 1-[(4-bromophenyl)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide

1-[(4-bromophenyl)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 133217343) has the molecular formula C26H35BrN2O2 and a molecular weight of 487.48 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-bromophenyl)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide
• PubChem CID: 133217343
• Molecular Formula: C26H35BrN2O2
• Molecular Weight: 487.48 g/mol
• Exact Mass: 486.19
• IUPAC Name: 1-[(4-bromophenyl)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide
• SMILES: COc1cc(C)c(C(C)NC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)cc1C(C)C
• InChI: InChI=1S/C26H35BrN2O2/c1-17(2)23-15-24(18(3)14-25(23)31-5)19(4)28-26(30)21-10-12-29(13-11-21)16-20-6-8-22(27)9-7-20/h6-9,14-15,17,19,21H,10-13,16H2,1-5H3,(H,28,30)
• InChIKey: VWKCPHFUQFCNJX-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.48
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(4-bromophenyl)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide (CID 133217343) is 1-[(4-bromophenyl)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide is COc1cc(C)c(C(C)NC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)cc1C(C)C.

What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide?

The InChIKey is VWKCPHFUQFCNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrN2O2/c1-17(2)23-15-24(18(3)14-25(23)31-5)19(4)28-26(30)21-10-12-29(13-11-21)16-20-6-8-22(27)9-7-20/h6-9,14-15,17,19,21H,10-13,16H2,1-5H3,(H,28,30).

What are the key properties of 1-[(4-bromophenyl)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide?

1-[(4-bromophenyl)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 487.48 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromophenyl)methyl]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 133217343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).