N-ethyl-N-[(2R)-1-[(3S)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl]acetamide

C32H47N3O6 — CID 143507303

About N-ethyl-N-[(2R)-1-[(3S)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl]acetamide

N-ethyl-N-[(2R)-1-[(3S)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl]acetamide (PubChem CID 143507303) has the molecular formula C32H47N3O6 and a molecular weight of 569.74 g/mol. Its IUPAC name is N-ethyl-N-[(2R)-1-[(3S)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-ethyl-N-[(2R)-1-[(3S)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl]acetamide
• PubChem CID: 143507303
• Molecular Formula: C32H47N3O6
• Molecular Weight: 569.74 g/mol
• Exact Mass: 569.35
• IUPAC Name: N-ethyl-N-[(2R)-1-[(3S)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl]acetamide
• SMILES: CCN(C(C)=O)[C@H](C)CO[C@@H]1CNCC(OCc2ccc3c(c2)N(CCCOC)CCO3)C1c1ccc(OC)cc1
• InChI: InChI=1S/C32H47N3O6/c1-6-35(24(3)36)23(2)21-40-30-19-33-20-31(32(30)26-9-11-27(38-5)12-10-26)41-22-25-8-13-29-28(18-25)34(15-17-39-29)14-7-16-37-4/h8-13,18,23,30-33H,6-7,14-17,19-22H2,1-5H3/t23-,30-,31?,32?/m1/s1
• InChIKey: HPYNRKRNIDECFQ-NRVSNWILSA-N
• XLogP: 3.84
• TPSA: 81.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.74
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(2R)-1-[(3S)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl]acetamide?

The IUPAC name of N-ethyl-N-[(2R)-1-[(3S)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl]acetamide (CID 143507303) is N-ethyl-N-[(2R)-1-[(3S)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl]acetamide.

What is the SMILES notation for N-ethyl-N-[(2R)-1-[(3S)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl]acetamide?

The canonical SMILES for N-ethyl-N-[(2R)-1-[(3S)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl]acetamide is CCN(C(C)=O)[C@H](C)CO[C@@H]1CNCC(OCc2ccc3c(c2)N(CCCOC)CCO3)C1c1ccc(OC)cc1.

What is the InChIKey of N-ethyl-N-[(2R)-1-[(3S)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl]acetamide?

The InChIKey is HPYNRKRNIDECFQ-NRVSNWILSA-N. The full InChI is InChI=1S/C32H47N3O6/c1-6-35(24(3)36)23(2)21-40-30-19-33-20-31(32(30)26-9-11-27(38-5)12-10-26)41-22-25-8-13-29-28(18-25)34(15-17-39-29)14-7-16-37-4/h8-13,18,23,30-33H,6-7,14-17,19-22H2,1-5H3/t23-,30-,31?,32?/m1/s1.

What are the key properties of N-ethyl-N-[(2R)-1-[(3S)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl]acetamide?

N-ethyl-N-[(2R)-1-[(3S)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl]acetamide has a molecular weight of 569.74 g/mol, XLogP of 3.84, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[(2R)-1-[(3S)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 143507303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).