tert-butyl 4-[2-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

C33H46ClN3O3 — CID 142220073

About tert-butyl 4-[2-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 142220073) has the molecular formula C33H46ClN3O3 and a molecular weight of 568.20 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
• PubChem CID: 142220073
• Molecular Formula: C33H46ClN3O3
• Molecular Weight: 568.20 g/mol
• Exact Mass: 567.32
• IUPAC Name: tert-butyl 4-[2-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
• SMILES: Cc1ccc(C(c2ccc(Cl)cc2)N2CCN(C(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)C(C(C)C)C2)cc1
• InChI: InChI=1S/C33H46ClN3O3/c1-23(2)29-22-36(31(26-9-7-24(3)8-10-26)27-11-13-28(34)14-12-27)19-20-37(29)30(38)21-25-15-17-35(18-16-25)32(39)40-33(4,5)6/h7-14,23,25,29,31H,15-22H2,1-6H3
• InChIKey: MCJNFVUAKZIASO-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.20
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (CID 142220073) is tert-butyl 4-[2-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is Cc1ccc(C(c2ccc(Cl)cc2)N2CCN(C(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)C(C(C)C)C2)cc1.

What is the InChIKey of tert-butyl 4-[2-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?

The InChIKey is MCJNFVUAKZIASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46ClN3O3/c1-23(2)29-22-36(31(26-9-7-24(3)8-10-26)27-11-13-28(34)14-12-27)19-20-37(29)30(38)21-25-15-17-35(18-16-25)32(39)40-33(4,5)6/h7-14,23,25,29,31H,15-22H2,1-6H3.

What are the key properties of tert-butyl 4-[2-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 568.20 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 142220073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).