N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine

C25H29FN2O2 — CID 46955154

About N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine

N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine (PubChem CID 46955154) has the molecular formula C25H29FN2O2 and a molecular weight of 408.52 g/mol. Its IUPAC name is N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine.

Molecular Properties

• Compound Name: N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine
• PubChem CID: 46955154
• Molecular Formula: C25H29FN2O2
• Molecular Weight: 408.52 g/mol
• Exact Mass: 408.22
• IUPAC Name: N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine
• SMILES: COc1ccc(CNC2(c3ccccc3F)CCCC2)cc1Cc1c(C)noc1C
• InChI: InChI=1S/C25H29FN2O2/c1-17-21(18(2)30-28-17)15-20-14-19(10-11-24(20)29-3)16-27-25(12-6-7-13-25)22-8-4-5-9-23(22)26/h4-5,8-11,14,27H,6-7,12-13,15-16H2,1-3H3
• InChIKey: SGAUJVZMYYXHRL-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 47.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.52
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine?

The IUPAC name of N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine (CID 46955154) is N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine.

What is the SMILES notation for N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine?

The canonical SMILES for N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine is COc1ccc(CNC2(c3ccccc3F)CCCC2)cc1Cc1c(C)noc1C.

What is the InChIKey of N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine?

The InChIKey is SGAUJVZMYYXHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O2/c1-17-21(18(2)30-28-17)15-20-14-19(10-11-24(20)29-3)16-27-25(12-6-7-13-25)22-8-4-5-9-23(22)26/h4-5,8-11,14,27H,6-7,12-13,15-16H2,1-3H3.

What are the key properties of N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine?

N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine has a molecular weight of 408.52 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)cyclopentan-1-amine is sourced from PubChem (CID 46955154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).