tert-butyl 2-(3-aminopropoxy)-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate

C29H40N2O4 — CID 70667948

About tert-butyl 2-(3-aminopropoxy)-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate

tert-butyl 2-(3-aminopropoxy)-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate (PubChem CID 70667948) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is tert-butyl 2-(3-aminopropoxy)-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 2-(3-aminopropoxy)-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate
• PubChem CID: 70667948
• Molecular Formula: C29H40N2O4
• Molecular Weight: 480.65 g/mol
• Exact Mass: 480.30
• IUPAC Name: tert-butyl 2-(3-aminopropoxy)-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1OCCCN
• InChI: InChI=1S/C29H40N2O4/c1-27(2,3)35-26(33)21-11-10-20(18-24(21)34-16-8-15-30)31-25(32)19-9-12-22-23(17-19)29(6,7)14-13-28(22,4)5/h9-12,17-18H,8,13-16,30H2,1-7H3,(H,31,32)
• InChIKey: QOKQOJLXBKHISP-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 90.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.65
LogP ≤ 5	5.97
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 tert-butyl 2-(3-aminopropoxy)-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate?

The IUPAC name of tert-butyl 2-(3-aminopropoxy)-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate (CID 70667948) is tert-butyl 2-(3-aminopropoxy)-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate.

What is the SMILES notation for tert-butyl 2-(3-aminopropoxy)-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate?

The canonical SMILES for tert-butyl 2-(3-aminopropoxy)-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate is CC(C)(C)OC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1OCCCN.

What is the InChIKey of tert-butyl 2-(3-aminopropoxy)-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate?

The InChIKey is QOKQOJLXBKHISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O4/c1-27(2,3)35-26(33)21-11-10-20(18-24(21)34-16-8-15-30)31-25(32)19-9-12-22-23(17-19)29(6,7)14-13-28(22,4)5/h9-12,17-18H,8,13-16,30H2,1-7H3,(H,31,32).

What are the key properties of tert-butyl 2-(3-aminopropoxy)-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate?

tert-butyl 2-(3-aminopropoxy)-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate has a molecular weight of 480.65 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(3-aminopropoxy)-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate is sourced from PubChem (CID 70667948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).