4-(3-methylphenyl)-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide

C28H38N2O3 — CID 100681078

About 4-(3-methylphenyl)-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide

4-(3-methylphenyl)-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide (PubChem CID 100681078) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is 4-(3-methylphenyl)-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: 4-(3-methylphenyl)-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide
• PubChem CID: 100681078
• Molecular Formula: C28H38N2O3
• Molecular Weight: 450.62 g/mol
• Exact Mass: 450.29
• IUPAC Name: 4-(3-methylphenyl)-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide
• SMILES: Cc1cccc(C2(C(=O)Nc3ccc(OCCCN4CCCC[C@@H]4C)cc3)CCOCC2)c1
• InChI: InChI=1S/C28H38N2O3/c1-22-7-5-9-24(21-22)28(14-19-32-20-15-28)27(31)29-25-10-12-26(13-11-25)33-18-6-17-30-16-4-3-8-23(30)2/h5,7,9-13,21,23H,3-4,6,8,14-20H2,1-2H3,(H,29,31)/t23-/m0/s1
• InChIKey: CWDNGGFPYGHBKZ-QHCPKHFHSA-N
• XLogP: 5.33
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.62
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide?

The IUPAC name of 4-(3-methylphenyl)-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide (CID 100681078) is 4-(3-methylphenyl)-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide.

What is the SMILES notation for 4-(3-methylphenyl)-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide?

The canonical SMILES for 4-(3-methylphenyl)-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide is Cc1cccc(C2(C(=O)Nc3ccc(OCCCN4CCCC[C@@H]4C)cc3)CCOCC2)c1.

What is the InChIKey of 4-(3-methylphenyl)-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide?

The InChIKey is CWDNGGFPYGHBKZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-22-7-5-9-24(21-22)28(14-19-32-20-15-28)27(31)29-25-10-12-26(13-11-25)33-18-6-17-30-16-4-3-8-23(30)2/h5,7,9-13,21,23H,3-4,6,8,14-20H2,1-2H3,(H,29,31)/t23-/m0/s1.

What are the key properties of 4-(3-methylphenyl)-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide?

4-(3-methylphenyl)-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide has a molecular weight of 450.62 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methylphenyl)-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]oxane-4-carboxamide is sourced from PubChem (CID 100681078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).