3-[3-[[6-[3-(4-phenylmethoxyphenyl)propoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine

C30H28N4O3 — CID 138682477

About 3-[3-[[6-[3-(4-phenylmethoxyphenyl)propoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine

3-[3-[[6-[3-(4-phenylmethoxyphenyl)propoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine (PubChem CID 138682477) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is 3-[3-[[6-[3-(4-phenylmethoxyphenyl)propoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[3-[[6-[3-(4-phenylmethoxyphenyl)propoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
• PubChem CID: 138682477
• Molecular Formula: C30H28N4O3
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.22
• IUPAC Name: 3-[3-[[6-[3-(4-phenylmethoxyphenyl)propoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
• SMILES: Nc1ncccc1-c1cc(Cc2ccc(OCCCc3ccc(OCc4ccccc4)cc3)nc2)no1
• InChI: InChI=1S/C30H28N4O3/c31-30-27(9-4-16-32-30)28-19-25(34-37-28)18-24-12-15-29(33-20-24)35-17-5-8-22-10-13-26(14-11-22)36-21-23-6-2-1-3-7-23/h1-4,6-7,9-16,19-20H,5,8,17-18,21H2,(H2,31,32)
• InChIKey: NVURMGZLDYWSRX-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 96.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[6-[3-(4-phenylmethoxyphenyl)propoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?

The IUPAC name of 3-[3-[[6-[3-(4-phenylmethoxyphenyl)propoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine (CID 138682477) is 3-[3-[[6-[3-(4-phenylmethoxyphenyl)propoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine.

What is the SMILES notation for 3-[3-[[6-[3-(4-phenylmethoxyphenyl)propoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?

The canonical SMILES for 3-[3-[[6-[3-(4-phenylmethoxyphenyl)propoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine is Nc1ncccc1-c1cc(Cc2ccc(OCCCc3ccc(OCc4ccccc4)cc3)nc2)no1.

What is the InChIKey of 3-[3-[[6-[3-(4-phenylmethoxyphenyl)propoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?

The InChIKey is NVURMGZLDYWSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3/c31-30-27(9-4-16-32-30)28-19-25(34-37-28)18-24-12-15-29(33-20-24)35-17-5-8-22-10-13-26(14-11-22)36-21-23-6-2-1-3-7-23/h1-4,6-7,9-16,19-20H,5,8,17-18,21H2,(H2,31,32).

What are the key properties of 3-[3-[[6-[3-(4-phenylmethoxyphenyl)propoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?

3-[3-[[6-[3-(4-phenylmethoxyphenyl)propoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine has a molecular weight of 492.58 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[6-[3-(4-phenylmethoxyphenyl)propoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 138682477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).