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

C29H41N3O5 — CID 143507342

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

N-[[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]propanamide (PubChem CID 143507342) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is N-[[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]propanamide.

Molecular Properties

• Compound Name: N-[[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]propanamide
• PubChem CID: 143507342
• Molecular Formula: C29H41N3O5
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.30
• IUPAC Name: N-[[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]propanamide
• SMILES: CCC(=O)NC[C@@H]1CNC[C@H](OCc2ccc3c(c2)N(CCCOC)CCO3)C1c1ccc(OC)cc1
• InChI: InChI=1S/C29H41N3O5/c1-4-28(33)31-18-23-17-30-19-27(29(23)22-7-9-24(35-3)10-8-22)37-20-21-6-11-26-25(16-21)32(13-15-36-26)12-5-14-34-2/h6-11,16,23,27,29-30H,4-5,12-15,17-20H2,1-3H3,(H,31,33)/t23-,27-,29?/m0/s1
• InChIKey: FEINBADOBGNZOP-JFCBHCIBSA-N
• XLogP: 3.35
• TPSA: 81.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]propanamide (CID 143507342) is N-[[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]propanamide.

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

The canonical SMILES for N-[[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]propanamide is CCC(=O)NC[C@@H]1CNC[C@H](OCc2ccc3c(c2)N(CCCOC)CCO3)C1c1ccc(OC)cc1.

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

The InChIKey is FEINBADOBGNZOP-JFCBHCIBSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-4-28(33)31-18-23-17-30-19-27(29(23)22-7-9-24(35-3)10-8-22)37-20-21-6-11-26-25(16-21)32(13-15-36-26)12-5-14-34-2/h6-11,16,23,27,29-30H,4-5,12-15,17-20H2,1-3H3,(H,31,33)/t23-,27-,29?/m0/s1.

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

N-[[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]propanamide has a molecular weight of 511.66 g/mol, XLogP of 3.35, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]propanamide is sourced from PubChem (CID 143507342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).