2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-1,2-benzoxazol-5-yl)amino]-N-pentylacetamide

C28H36N4O3 — CID 58135345

About 2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-1,2-benzoxazol-5-yl)amino]-N-pentylacetamide

2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-1,2-benzoxazol-5-yl)amino]-N-pentylacetamide (PubChem CID 58135345) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-1,2-benzoxazol-5-yl)amino]-N-pentylacetamide.

Molecular Properties

• Compound Name: 2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-1,2-benzoxazol-5-yl)amino]-N-pentylacetamide
• PubChem CID: 58135345
• Molecular Formula: C28H36N4O3
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.28
• IUPAC Name: 2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-1,2-benzoxazol-5-yl)amino]-N-pentylacetamide
• SMILES: CCCCCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc2c(C)noc2cc1C
• InChI: InChI=1S/C28H36N4O3/c1-5-6-9-12-29-27(33)17-32(25-16-24-20(3)30-35-26(24)13-19(25)2)18-28(34)31(4)23-14-21-10-7-8-11-22(21)15-23/h7-8,10-11,13,16,23H,5-6,9,12,14-15,17-18H2,1-4H3,(H,29,33)
• InChIKey: FEYOGVFZXNKJPK-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 78.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
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 2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-1,2-benzoxazol-5-yl)amino]-N-pentylacetamide?

The IUPAC name of 2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-1,2-benzoxazol-5-yl)amino]-N-pentylacetamide (CID 58135345) is 2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-1,2-benzoxazol-5-yl)amino]-N-pentylacetamide.

What is the SMILES notation for 2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-1,2-benzoxazol-5-yl)amino]-N-pentylacetamide?

The canonical SMILES for 2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-1,2-benzoxazol-5-yl)amino]-N-pentylacetamide is CCCCCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc2c(C)noc2cc1C.

What is the InChIKey of 2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-1,2-benzoxazol-5-yl)amino]-N-pentylacetamide?

The InChIKey is FEYOGVFZXNKJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-5-6-9-12-29-27(33)17-32(25-16-24-20(3)30-35-26(24)13-19(25)2)18-28(34)31(4)23-14-21-10-7-8-11-22(21)15-23/h7-8,10-11,13,16,23H,5-6,9,12,14-15,17-18H2,1-4H3,(H,29,33).

What are the key properties of 2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-1,2-benzoxazol-5-yl)amino]-N-pentylacetamide?

2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-1,2-benzoxazol-5-yl)amino]-N-pentylacetamide has a molecular weight of 476.62 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2,3-dihydro-1H-inden-2-yl(methyl)amino]-2-oxoethyl]-(3,6-dimethyl-1,2-benzoxazol-5-yl)amino]-N-pentylacetamide is sourced from PubChem (CID 58135345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).