1-methyl-N-[3-[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidin-4-amine

C30H45N3O2 — CID 142298746

About 1-methyl-N-[3-[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidin-4-amine

1-methyl-N-[3-[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidin-4-amine (PubChem CID 142298746) has the molecular formula C30H45N3O2 and a molecular weight of 479.71 g/mol. Its IUPAC name is 1-methyl-N-[3-[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidin-4-amine.

Molecular Properties

• Compound Name: 1-methyl-N-[3-[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidin-4-amine
• PubChem CID: 142298746
• Molecular Formula: C30H45N3O2
• Molecular Weight: 479.71 g/mol
• Exact Mass: 479.35
• IUPAC Name: 1-methyl-N-[3-[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidin-4-amine
• SMILES: Cc1c(OCCCNC2CCN(C)CC2)cccc1-c1cccc(OCCCN2CCCC2)c1C
• InChI: InChI=1S/C30H45N3O2/c1-24-27(10-6-12-29(24)34-22-8-16-31-26-14-20-32(3)21-15-26)28-11-7-13-30(25(28)2)35-23-9-19-33-17-4-5-18-33/h6-7,10-13,26,31H,4-5,8-9,14-23H2,1-3H3
• InChIKey: VRCBXITUNULSQB-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 36.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.71
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidin-4-amine?

The IUPAC name of 1-methyl-N-[3-[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidin-4-amine (CID 142298746) is 1-methyl-N-[3-[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidin-4-amine.

What is the SMILES notation for 1-methyl-N-[3-[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidin-4-amine?

The canonical SMILES for 1-methyl-N-[3-[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidin-4-amine is Cc1c(OCCCNC2CCN(C)CC2)cccc1-c1cccc(OCCCN2CCCC2)c1C.

What is the InChIKey of 1-methyl-N-[3-[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidin-4-amine?

The InChIKey is VRCBXITUNULSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O2/c1-24-27(10-6-12-29(24)34-22-8-16-31-26-14-20-32(3)21-15-26)28-11-7-13-30(25(28)2)35-23-9-19-33-17-4-5-18-33/h6-7,10-13,26,31H,4-5,8-9,14-23H2,1-3H3.

What are the key properties of 1-methyl-N-[3-[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidin-4-amine?

1-methyl-N-[3-[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidin-4-amine has a molecular weight of 479.71 g/mol, XLogP of 5.29, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[3-[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidin-4-amine is sourced from PubChem (CID 142298746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).