(2S)-N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

C26H35NO3 — CID 100530658

About (2S)-N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

(2S)-N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide (PubChem CID 100530658) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is (2S)-N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
• PubChem CID: 100530658
• Molecular Formula: C26H35NO3
• Molecular Weight: 409.57 g/mol
• Exact Mass: 409.26
• IUPAC Name: (2S)-N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
• SMILES: CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCCc1cccc(OC(C)C)c1
• InChI: InChI=1S/C26H35NO3/c1-4-25(30-24-15-14-21-11-5-6-12-22(21)18-24)26(28)27-16-8-10-20-9-7-13-23(17-20)29-19(2)3/h7,9,13-15,17-19,25H,4-6,8,10-12,16H2,1-3H3,(H,27,28)/t25-/m0/s1
• InChIKey: ATNPIVOUVMPSPT-VWLOTQADSA-N
• XLogP: 5.26
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.57
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide?

The IUPAC name of (2S)-N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide (CID 100530658) is (2S)-N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide.

What is the SMILES notation for (2S)-N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide?

The canonical SMILES for (2S)-N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide is CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCCc1cccc(OC(C)C)c1.

What is the InChIKey of (2S)-N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide?

The InChIKey is ATNPIVOUVMPSPT-VWLOTQADSA-N. The full InChI is InChI=1S/C26H35NO3/c1-4-25(30-24-15-14-21-11-5-6-12-22(21)18-24)26(28)27-16-8-10-20-9-7-13-23(17-20)29-19(2)3/h7,9,13-15,17-19,25H,4-6,8,10-12,16H2,1-3H3,(H,27,28)/t25-/m0/s1.

What are the key properties of (2S)-N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide?

(2S)-N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide has a molecular weight of 409.57 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide is sourced from PubChem (CID 100530658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).