3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-(2-phenylethyl)benzamide

C32H39N3O2 — CID 11827173

About 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-(2-phenylethyl)benzamide

3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-(2-phenylethyl)benzamide (PubChem CID 11827173) has the molecular formula C32H39N3O2 and a molecular weight of 497.68 g/mol. Its IUPAC name is 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-(2-phenylethyl)benzamide
• PubChem CID: 11827173
• Molecular Formula: C32H39N3O2
• Molecular Weight: 497.68 g/mol
• Exact Mass: 497.30
• IUPAC Name: 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-(2-phenylethyl)benzamide
• SMILES: C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)CCc3ccccc3)c2)C[C@H]1C
• InChI: InChI=1S/C32H39N3O2/c1-5-18-34-22-25(3)35(23-24(34)2)31(28-14-10-16-30(36)21-28)27-13-9-15-29(20-27)32(37)33(4)19-17-26-11-7-6-8-12-26/h5-16,20-21,24-25,31,36H,1,17-19,22-23H2,2-4H3/t24-,25+,31-/m1/s1
• InChIKey: XMYOENPYRITJKJ-UALAUUDGSA-N
• XLogP: 5.38
• TPSA: 47.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.68
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-(2-phenylethyl)benzamide?

The IUPAC name of 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-(2-phenylethyl)benzamide (CID 11827173) is 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-(2-phenylethyl)benzamide.

What is the SMILES notation for 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-(2-phenylethyl)benzamide?

The canonical SMILES for 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-(2-phenylethyl)benzamide is C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)CCc3ccccc3)c2)C[C@H]1C.

What is the InChIKey of 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-(2-phenylethyl)benzamide?

The InChIKey is XMYOENPYRITJKJ-UALAUUDGSA-N. The full InChI is InChI=1S/C32H39N3O2/c1-5-18-34-22-25(3)35(23-24(34)2)31(28-14-10-16-30(36)21-28)27-13-9-15-29(20-27)32(37)33(4)19-17-26-11-7-6-8-12-26/h5-16,20-21,24-25,31,36H,1,17-19,22-23H2,2-4H3/t24-,25+,31-/m1/s1.

What are the key properties of 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-(2-phenylethyl)benzamide?

3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-(2-phenylethyl)benzamide has a molecular weight of 497.68 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methyl-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 11827173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).