2-[1-[amino(hydroxy)methyl]piperidin-4-yl]-1-[2-tert-butyl-4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone

C29H41ClN4O2 — CID 142220252

About 2-[1-[amino(hydroxy)methyl]piperidin-4-yl]-1-[2-tert-butyl-4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone

2-[1-[amino(hydroxy)methyl]piperidin-4-yl]-1-[2-tert-butyl-4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone (PubChem CID 142220252) has the molecular formula C29H41ClN4O2 and a molecular weight of 513.13 g/mol. Its IUPAC name is 2-[1-[amino(hydroxy)methyl]piperidin-4-yl]-1-[2-tert-butyl-4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[1-[amino(hydroxy)methyl]piperidin-4-yl]-1-[2-tert-butyl-4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone
• PubChem CID: 142220252
• Molecular Formula: C29H41ClN4O2
• Molecular Weight: 513.13 g/mol
• Exact Mass: 512.29
• IUPAC Name: 2-[1-[amino(hydroxy)methyl]piperidin-4-yl]-1-[2-tert-butyl-4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone
• SMILES: CC(C)(C)C1CN(C(c2ccccc2)c2ccc(Cl)cc2)CCN1C(=O)CC1CCN(C(N)O)CC1
• InChI: InChI=1S/C29H41ClN4O2/c1-29(2,3)25-20-33(27(22-7-5-4-6-8-22)23-9-11-24(30)12-10-23)17-18-34(25)26(35)19-21-13-15-32(16-14-21)28(31)36/h4-12,21,25,27-28,36H,13-20,31H2,1-3H3
• InChIKey: WPZKQHMJFNPQBE-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 73.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.13
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[amino(hydroxy)methyl]piperidin-4-yl]-1-[2-tert-butyl-4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[1-[amino(hydroxy)methyl]piperidin-4-yl]-1-[2-tert-butyl-4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone (CID 142220252) is 2-[1-[amino(hydroxy)methyl]piperidin-4-yl]-1-[2-tert-butyl-4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[1-[amino(hydroxy)methyl]piperidin-4-yl]-1-[2-tert-butyl-4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[1-[amino(hydroxy)methyl]piperidin-4-yl]-1-[2-tert-butyl-4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone is CC(C)(C)C1CN(C(c2ccccc2)c2ccc(Cl)cc2)CCN1C(=O)CC1CCN(C(N)O)CC1.

What is the InChIKey of 2-[1-[amino(hydroxy)methyl]piperidin-4-yl]-1-[2-tert-butyl-4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone?

The InChIKey is WPZKQHMJFNPQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41ClN4O2/c1-29(2,3)25-20-33(27(22-7-5-4-6-8-22)23-9-11-24(30)12-10-23)17-18-34(25)26(35)19-21-13-15-32(16-14-21)28(31)36/h4-12,21,25,27-28,36H,13-20,31H2,1-3H3.

What are the key properties of 2-[1-[amino(hydroxy)methyl]piperidin-4-yl]-1-[2-tert-butyl-4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone?

2-[1-[amino(hydroxy)methyl]piperidin-4-yl]-1-[2-tert-butyl-4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone has a molecular weight of 513.13 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[amino(hydroxy)methyl]piperidin-4-yl]-1-[2-tert-butyl-4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 142220252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).