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

C29H42N4O5 — CID 42644579

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

3-[[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]-1,1-dimethylurea (PubChem CID 42644579) has the molecular formula C29H42N4O5 and a molecular weight of 526.68 g/mol. Its IUPAC name is 3-[[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]-1,1-dimethylurea.

Molecular Properties

• Compound Name: 3-[[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]-1,1-dimethylurea
• PubChem CID: 42644579
• Molecular Formula: C29H42N4O5
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.32
• IUPAC Name: 3-[[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]-1,1-dimethylurea
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](CNC(=O)N(C)C)[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C29H42N4O5/c1-32(2)29(34)31-18-23-17-30-19-27(28(23)22-7-9-24(36-4)10-8-22)38-20-21-6-11-26-25(16-21)33(13-15-37-26)12-5-14-35-3/h6-11,16,23,27-28,30H,5,12-15,17-20H2,1-4H3,(H,31,34)/t23-,27-,28-/m0/s1
• InChIKey: INTTUTRMRJOQSG-RNCAPKPVSA-N
• XLogP: 3.09
• TPSA: 84.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	3.09
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 3-[[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]-1,1-dimethylurea?

The IUPAC name of 3-[[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]-1,1-dimethylurea (CID 42644579) is 3-[[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]-1,1-dimethylurea.

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

The canonical SMILES for 3-[[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]-1,1-dimethylurea is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](CNC(=O)N(C)C)[C@@H]3c3ccc(OC)cc3)cc21.

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

The InChIKey is INTTUTRMRJOQSG-RNCAPKPVSA-N. The full InChI is InChI=1S/C29H42N4O5/c1-32(2)29(34)31-18-23-17-30-19-27(28(23)22-7-9-24(36-4)10-8-22)38-20-21-6-11-26-25(16-21)33(13-15-37-26)12-5-14-35-3/h6-11,16,23,27-28,30H,5,12-15,17-20H2,1-4H3,(H,31,34)/t23-,27-,28-/m0/s1.

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

3-[[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]-1,1-dimethylurea has a molecular weight of 526.68 g/mol, XLogP of 3.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S,4R,5R)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 42644579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).