N-[3-[2,3-dihydro-1H-inden-2-yl-[dimethoxy(phenyl)methyl]amino]-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide

C33H39N3O6 — CID 118918255

About N-[3-[2,3-dihydro-1H-inden-2-yl-[dimethoxy(phenyl)methyl]amino]-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide

N-[3-[2,3-dihydro-1H-inden-2-yl-[dimethoxy(phenyl)methyl]amino]-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide (PubChem CID 118918255) has the molecular formula C33H39N3O6 and a molecular weight of 573.69 g/mol. Its IUPAC name is N-[3-[2,3-dihydro-1H-inden-2-yl-[dimethoxy(phenyl)methyl]amino]-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[2,3-dihydro-1H-inden-2-yl-[dimethoxy(phenyl)methyl]amino]-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide
• PubChem CID: 118918255
• Molecular Formula: C33H39N3O6
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.28
• IUPAC Name: N-[3-[2,3-dihydro-1H-inden-2-yl-[dimethoxy(phenyl)methyl]amino]-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide
• SMILES: COC(OC)(c1ccccc1)N(CC(O)CNC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C1Cc2ccccc2C1
• InChI: InChI=1S/C33H39N3O6/c1-40-33(41-2,28-10-4-3-5-11-28)36(29-20-26-8-6-7-9-27(26)21-29)23-30(37)22-34-31(38)24-12-14-25(15-13-24)32(39)35-16-18-42-19-17-35/h3-15,29-30,37H,16-23H2,1-2H3,(H,34,38)
• InChIKey: IDXTXHGYIHBQBI-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 100.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2,3-dihydro-1H-inden-2-yl-[dimethoxy(phenyl)methyl]amino]-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide?

The IUPAC name of N-[3-[2,3-dihydro-1H-inden-2-yl-[dimethoxy(phenyl)methyl]amino]-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide (CID 118918255) is N-[3-[2,3-dihydro-1H-inden-2-yl-[dimethoxy(phenyl)methyl]amino]-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide.

What is the SMILES notation for N-[3-[2,3-dihydro-1H-inden-2-yl-[dimethoxy(phenyl)methyl]amino]-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide?

The canonical SMILES for N-[3-[2,3-dihydro-1H-inden-2-yl-[dimethoxy(phenyl)methyl]amino]-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide is COC(OC)(c1ccccc1)N(CC(O)CNC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C1Cc2ccccc2C1.

What is the InChIKey of N-[3-[2,3-dihydro-1H-inden-2-yl-[dimethoxy(phenyl)methyl]amino]-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide?

The InChIKey is IDXTXHGYIHBQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O6/c1-40-33(41-2,28-10-4-3-5-11-28)36(29-20-26-8-6-7-9-27(26)21-29)23-30(37)22-34-31(38)24-12-14-25(15-13-24)32(39)35-16-18-42-19-17-35/h3-15,29-30,37H,16-23H2,1-2H3,(H,34,38).

What are the key properties of N-[3-[2,3-dihydro-1H-inden-2-yl-[dimethoxy(phenyl)methyl]amino]-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide?

N-[3-[2,3-dihydro-1H-inden-2-yl-[dimethoxy(phenyl)methyl]amino]-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide has a molecular weight of 573.69 g/mol, XLogP of 2.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2,3-dihydro-1H-inden-2-yl-[dimethoxy(phenyl)methyl]amino]-2-hydroxypropyl]-4-(morpholine-4-carbonyl)benzamide is sourced from PubChem (CID 118918255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).