2,4-dichloro-N-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzamide

C20H31Cl2N3O3 — CID 124851587

About 2,4-dichloro-N-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzamide

2,4-dichloro-N-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzamide (PubChem CID 124851587) has the molecular formula C20H31Cl2N3O3 and a molecular weight of 432.39 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzamide
• PubChem CID: 124851587
• Molecular Formula: C20H31Cl2N3O3
• Molecular Weight: 432.39 g/mol
• Exact Mass: 431.17
• IUPAC Name: 2,4-dichloro-N-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzamide
• SMILES: CC(C)(C)OC[C@H](O)CN1CCN(CCNC(=O)c2ccc(Cl)cc2Cl)CC1
• InChI: InChI=1S/C20H31Cl2N3O3/c1-20(2,3)28-14-16(26)13-25-10-8-24(9-11-25)7-6-23-19(27)17-5-4-15(21)12-18(17)22/h4-5,12,16,26H,6-11,13-14H2,1-3H3,(H,23,27)/t16-/m1/s1
• InChIKey: SOFMGXJUXZLLPU-MRXNPFEDSA-N
• XLogP: 2.52
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.39
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzamide (CID 124851587) is 2,4-dichloro-N-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzamide is CC(C)(C)OC[C@H](O)CN1CCN(CCNC(=O)c2ccc(Cl)cc2Cl)CC1.

What is the InChIKey of 2,4-dichloro-N-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzamide?

The InChIKey is SOFMGXJUXZLLPU-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H31Cl2N3O3/c1-20(2,3)28-14-16(26)13-25-10-8-24(9-11-25)7-6-23-19(27)17-5-4-15(21)12-18(17)22/h4-5,12,16,26H,6-11,13-14H2,1-3H3,(H,23,27)/t16-/m1/s1.

What are the key properties of 2,4-dichloro-N-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzamide?

2,4-dichloro-N-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzamide has a molecular weight of 432.39 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 124851587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).