[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone

C33H39N5O4 — CID 59144237

About [4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone

[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone (PubChem CID 59144237) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is [4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone
• PubChem CID: 59144237
• Molecular Formula: C33H39N5O4
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.30
• IUPAC Name: [4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone
• SMILES: COCCN1CCN(c2ccc(Nc3nc4cccc(-c5ccc(C(=O)N6CCOCC6)c(C)c5)c4o3)cc2C)CC1
• InChI: InChI=1S/C33H39N5O4/c1-23-21-25(7-9-27(23)32(39)38-16-19-41-20-17-38)28-5-4-6-29-31(28)42-33(35-29)34-26-8-10-30(24(2)22-26)37-13-11-36(12-14-37)15-18-40-3/h4-10,21-22H,11-20H2,1-3H3,(H,34,35)
• InChIKey: PXUXTFJYAKOZDM-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 83.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone?

The IUPAC name of [4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone (CID 59144237) is [4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone.

What is the SMILES notation for [4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone?

The canonical SMILES for [4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone is COCCN1CCN(c2ccc(Nc3nc4cccc(-c5ccc(C(=O)N6CCOCC6)c(C)c5)c4o3)cc2C)CC1.

What is the InChIKey of [4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone?

The InChIKey is PXUXTFJYAKOZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-23-21-25(7-9-27(23)32(39)38-16-19-41-20-17-38)28-5-4-6-29-31(28)42-33(35-29)34-26-8-10-30(24(2)22-26)37-13-11-36(12-14-37)15-18-40-3/h4-10,21-22H,11-20H2,1-3H3,(H,34,35).

What are the key properties of [4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone?

[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone has a molecular weight of 569.71 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 59144237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).