4-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

C34H49N3O6 — CID 90992472

About 4-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

4-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 90992472) has the molecular formula C34H49N3O6 and a molecular weight of 595.78 g/mol. Its IUPAC name is 4-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• PubChem CID: 90992472
• Molecular Formula: C34H49N3O6
• Molecular Weight: 595.78 g/mol
• Exact Mass: 595.36
• IUPAC Name: 4-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• SMILES: COCCCN1CCOc2ccc(COC3CN(C(=O)O)CCC3c3ccc(OCCNCC4CCCCC4)cc3)cc21
• InChI: InChI=1S/C34H49N3O6/c1-40-19-5-16-36-18-21-42-32-13-8-27(22-31(32)36)25-43-33-24-37(34(38)39)17-14-30(33)28-9-11-29(12-10-28)41-20-15-35-23-26-6-3-2-4-7-26/h8-13,22,26,30,33,35H,2-7,14-21,23-25H2,1H3,(H,38,39)
• InChIKey: LWXQKZRTAMWPJI-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 92.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.78
LogP ≤ 5	5.52
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 4-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (CID 90992472) is 4-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is COCCCN1CCOc2ccc(COC3CN(C(=O)O)CCC3c3ccc(OCCNCC4CCCCC4)cc3)cc21.

What is the InChIKey of 4-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The InChIKey is LWXQKZRTAMWPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O6/c1-40-19-5-16-36-18-21-42-32-13-8-27(22-31(32)36)25-43-33-24-37(34(38)39)17-14-30(33)28-9-11-29(12-10-28)41-20-15-35-23-26-6-3-2-4-7-26/h8-13,22,26,30,33,35H,2-7,14-21,23-25H2,1H3,(H,38,39).

What are the key properties of 4-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

4-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 595.78 g/mol, XLogP of 5.52, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 90992472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).