3-[(1R,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-N-phenylpropanamide

C35H44N2O5 — CID 59176164

About 3-[(1R,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-N-phenylpropanamide

3-[(1R,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-N-phenylpropanamide (PubChem CID 59176164) has the molecular formula C35H44N2O5 and a molecular weight of 572.75 g/mol. Its IUPAC name is 3-[(1R,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-N-phenylpropanamide.

Molecular Properties

• Compound Name: 3-[(1R,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-N-phenylpropanamide
• PubChem CID: 59176164
• Molecular Formula: C35H44N2O5
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.33
• IUPAC Name: 3-[(1R,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-N-phenylpropanamide
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CC[C@H](CCC(=O)Nc4ccccc4)C[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C35H44N2O5/c1-39-21-6-19-37-20-22-41-34-17-10-27(24-32(34)37)25-42-33-16-9-26(11-18-35(38)36-29-7-4-3-5-8-29)23-31(33)28-12-14-30(40-2)15-13-28/h3-5,7-8,10,12-15,17,24,26,31,33H,6,9,11,16,18-23,25H2,1-2H3,(H,36,38)/t26-,31-,33+/m1/s1
• InChIKey: QDDUZCZKSFTWPZ-UGUZWBSBSA-N
• XLogP: 6.82
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(1R,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-N-phenylpropanamide (CID 59176164) is 3-[(1R,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-N-phenylpropanamide.

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

The canonical SMILES for 3-[(1R,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-N-phenylpropanamide is COCCCN1CCOc2ccc(CO[C@H]3CC[C@H](CCC(=O)Nc4ccccc4)C[C@@H]3c3ccc(OC)cc3)cc21.

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

The InChIKey is QDDUZCZKSFTWPZ-UGUZWBSBSA-N. The full InChI is InChI=1S/C35H44N2O5/c1-39-21-6-19-37-20-22-41-34-17-10-27(24-32(34)37)25-42-33-16-9-26(11-18-35(38)36-29-7-4-3-5-8-29)23-31(33)28-12-14-30(40-2)15-13-28/h3-5,7-8,10,12-15,17,24,26,31,33H,6,9,11,16,18-23,25H2,1-2H3,(H,36,38)/t26-,31-,33+/m1/s1.

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

3-[(1R,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-N-phenylpropanamide has a molecular weight of 572.75 g/mol, XLogP of 6.82, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-N-phenylpropanamide is sourced from PubChem (CID 59176164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).