4-(3,5-dimethylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide

C31H39N3O3 — CID 71681351

About 4-(3,5-dimethylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide

4-(3,5-dimethylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide (PubChem CID 71681351) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is 4-(3,5-dimethylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(3,5-dimethylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
• PubChem CID: 71681351
• Molecular Formula: C31H39N3O3
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.30
• IUPAC Name: 4-(3,5-dimethylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
• SMILES: Cc1cc(C)cc(Oc2ccc(C(=O)N[C@H](CN3CCN(c4cccc(O)c4)[C@@H](C)C3)C(C)C)cc2)c1
• InChI: InChI=1S/C31H39N3O3/c1-21(2)30(20-33-13-14-34(24(5)19-33)26-7-6-8-27(35)18-26)32-31(36)25-9-11-28(12-10-25)37-29-16-22(3)15-23(4)17-29/h6-12,15-18,21,24,30,35H,13-14,19-20H2,1-5H3,(H,32,36)/t24-,30+/m0/s1
• InChIKey: FMBDKMCAZJNAEI-QABMSTFYSA-N
• XLogP: 5.77
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide?

The IUPAC name of 4-(3,5-dimethylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide (CID 71681351) is 4-(3,5-dimethylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide.

What is the SMILES notation for 4-(3,5-dimethylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide?

The canonical SMILES for 4-(3,5-dimethylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide is Cc1cc(C)cc(Oc2ccc(C(=O)N[C@H](CN3CCN(c4cccc(O)c4)[C@@H](C)C3)C(C)C)cc2)c1.

What is the InChIKey of 4-(3,5-dimethylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide?

The InChIKey is FMBDKMCAZJNAEI-QABMSTFYSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-21(2)30(20-33-13-14-34(24(5)19-33)26-7-6-8-27(35)18-26)32-31(36)25-9-11-28(12-10-25)37-29-16-22(3)15-23(4)17-29/h6-12,15-18,21,24,30,35H,13-14,19-20H2,1-5H3,(H,32,36)/t24-,30+/m0/s1.

What are the key properties of 4-(3,5-dimethylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide?

4-(3,5-dimethylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide has a molecular weight of 501.67 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethylphenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide is sourced from PubChem (CID 71681351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).