N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pentanamide;2,2,2-trifluoroacetic acid

C26H36F3N3O4 — CID 44536287

About N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pentanamide;2,2,2-trifluoroacetic acid

N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44536287) has the molecular formula C26H36F3N3O4 and a molecular weight of 511.59 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pentanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536287
• Molecular Formula: C26H36F3N3O4
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.27
• IUPAC Name: N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pentanamide;2,2,2-trifluoroacetic acid
• SMILES: CCCCC(=O)N(CCOC)Cc1ccc(-c2ccc(CNCCC)cn2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H35N3O2.C2HF3O2/c1-4-6-7-24(28)27(15-16-29-3)19-20-8-11-22(12-9-20)23-13-10-21(18-26-23)17-25-14-5-2;3-2(4,5)1(6)7/h8-13,18,25H,4-7,14-17,19H2,1-3H3;(H,6,7)
• InChIKey: CYCCMZRQTPNTSW-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
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 N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pentanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pentanamide;2,2,2-trifluoroacetic acid (CID 44536287) is N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pentanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pentanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pentanamide;2,2,2-trifluoroacetic acid is CCCCC(=O)N(CCOC)Cc1ccc(-c2ccc(CNCCC)cn2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pentanamide;2,2,2-trifluoroacetic acid?

The InChIKey is CYCCMZRQTPNTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2.C2HF3O2/c1-4-6-7-24(28)27(15-16-29-3)19-20-8-11-22(12-9-20)23-13-10-21(18-26-23)17-25-14-5-2;3-2(4,5)1(6)7/h8-13,18,25H,4-7,14-17,19H2,1-3H3;(H,6,7).

What are the key properties of N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pentanamide;2,2,2-trifluoroacetic acid?

N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 511.59 g/mol, XLogP of 5.05, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).