(2S)-2-(3,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide

C26H36N2O2 — CID 125044759

About (2S)-2-(3,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide

(2S)-2-(3,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide (PubChem CID 125044759) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-(3,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
• PubChem CID: 125044759
• Molecular Formula: C26H36N2O2
• Molecular Weight: 408.59 g/mol
• Exact Mass: 408.28
• IUPAC Name: (2S)-2-(3,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
• SMILES: CC[C@H](Oc1cc(C)cc(C)c1)C(=O)N[C@H](C)c1ccc(N2CCC[C@@H](C)C2)cc1
• InChI: InChI=1S/C26H36N2O2/c1-6-25(30-24-15-19(3)14-20(4)16-24)26(29)27-21(5)22-9-11-23(12-10-22)28-13-7-8-18(2)17-28/h9-12,14-16,18,21,25H,6-8,13,17H2,1-5H3,(H,27,29)/t18-,21-,25+/m1/s1
• InChIKey: WCIYSNIEFKPJSW-JYMRHQFYSA-N
• XLogP: 5.57
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.59
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide?

The IUPAC name of (2S)-2-(3,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide (CID 125044759) is (2S)-2-(3,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide.

What is the SMILES notation for (2S)-2-(3,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide?

The canonical SMILES for (2S)-2-(3,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide is CC[C@H](Oc1cc(C)cc(C)c1)C(=O)N[C@H](C)c1ccc(N2CCC[C@@H](C)C2)cc1.

What is the InChIKey of (2S)-2-(3,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide?

The InChIKey is WCIYSNIEFKPJSW-JYMRHQFYSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-6-25(30-24-15-19(3)14-20(4)16-24)26(29)27-21(5)22-9-11-23(12-10-22)28-13-7-8-18(2)17-28/h9-12,14-16,18,21,25H,6-8,13,17H2,1-5H3,(H,27,29)/t18-,21-,25+/m1/s1.

What are the key properties of (2S)-2-(3,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide?

(2S)-2-(3,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide has a molecular weight of 408.59 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3,5-dimethylphenoxy)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide is sourced from PubChem (CID 125044759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).