3-(4-methoxy-3-methylphenyl)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide

C25H34N2O2 — CID 125054267

About 3-(4-methoxy-3-methylphenyl)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide

3-(4-methoxy-3-methylphenyl)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide (PubChem CID 125054267) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 3-(4-methoxy-3-methylphenyl)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-(4-methoxy-3-methylphenyl)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
• PubChem CID: 125054267
• Molecular Formula: C25H34N2O2
• Molecular Weight: 394.56 g/mol
• Exact Mass: 394.26
• IUPAC Name: 3-(4-methoxy-3-methylphenyl)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
• SMILES: COc1ccc(CCC(=O)N[C@H](C)c2ccc(N3CCC[C@H](C)C3)cc2)cc1C
• InChI: InChI=1S/C25H34N2O2/c1-18-6-5-15-27(17-18)23-11-9-22(10-12-23)20(3)26-25(28)14-8-21-7-13-24(29-4)19(2)16-21/h7,9-13,16,18,20H,5-6,8,14-15,17H2,1-4H3,(H,26,28)/t18-,20+/m0/s1
• InChIKey: RROTZYLRQLKDGT-AZUAARDMSA-N
• XLogP: 5.05
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.56
LogP ≤ 5	5.05
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 3-(4-methoxy-3-methylphenyl)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide?

The IUPAC name of 3-(4-methoxy-3-methylphenyl)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide (CID 125054267) is 3-(4-methoxy-3-methylphenyl)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide.

What is the SMILES notation for 3-(4-methoxy-3-methylphenyl)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide?

The canonical SMILES for 3-(4-methoxy-3-methylphenyl)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide is COc1ccc(CCC(=O)N[C@H](C)c2ccc(N3CCC[C@H](C)C3)cc2)cc1C.

What is the InChIKey of 3-(4-methoxy-3-methylphenyl)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide?

The InChIKey is RROTZYLRQLKDGT-AZUAARDMSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-18-6-5-15-27(17-18)23-11-9-22(10-12-23)20(3)26-25(28)14-8-21-7-13-24(29-4)19(2)16-21/h7,9-13,16,18,20H,5-6,8,14-15,17H2,1-4H3,(H,26,28)/t18-,20+/m0/s1.

What are the key properties of 3-(4-methoxy-3-methylphenyl)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide?

3-(4-methoxy-3-methylphenyl)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide has a molecular weight of 394.56 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxy-3-methylphenyl)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide is sourced from PubChem (CID 125054267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).