3-ethyl-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzamide

C36H48N2O2 — CID 66857823

About 3-ethyl-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzamide

3-ethyl-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzamide (PubChem CID 66857823) has the molecular formula C36H48N2O2 and a molecular weight of 540.79 g/mol. Its IUPAC name is 3-ethyl-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-ethyl-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzamide
• PubChem CID: 66857823
• Molecular Formula: C36H48N2O2
• Molecular Weight: 540.79 g/mol
• Exact Mass: 540.37
• IUPAC Name: 3-ethyl-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzamide
• SMILES: CCc1cc(C(N)=O)ccc1-c1ccc(OCCCCNC(C)C)c(-c2ccc3c(c2)C(C)(C)CCC3(C)C)c1
• InChI: InChI=1S/C36H48N2O2/c1-8-25-21-28(34(37)39)11-14-29(25)26-13-16-33(40-20-10-9-19-38-24(2)3)30(22-26)27-12-15-31-32(23-27)36(6,7)18-17-35(31,4)5/h11-16,21-24,38H,8-10,17-20H2,1-7H3,(H2,37,39)
• InChIKey: SSRVRAATQMHZQE-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 64.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.79
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
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 3-ethyl-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzamide?

The IUPAC name of 3-ethyl-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzamide (CID 66857823) is 3-ethyl-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzamide.

What is the SMILES notation for 3-ethyl-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzamide?

The canonical SMILES for 3-ethyl-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzamide is CCc1cc(C(N)=O)ccc1-c1ccc(OCCCCNC(C)C)c(-c2ccc3c(c2)C(C)(C)CCC3(C)C)c1.

What is the InChIKey of 3-ethyl-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzamide?

The InChIKey is SSRVRAATQMHZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2O2/c1-8-25-21-28(34(37)39)11-14-29(25)26-13-16-33(40-20-10-9-19-38-24(2)3)30(22-26)27-12-15-31-32(23-27)36(6,7)18-17-35(31,4)5/h11-16,21-24,38H,8-10,17-20H2,1-7H3,(H2,37,39).

What are the key properties of 3-ethyl-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzamide?

3-ethyl-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzamide has a molecular weight of 540.79 g/mol, XLogP of 8.19, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-4-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzamide is sourced from PubChem (CID 66857823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).