(2S)-2-[(2-chloroacetyl)-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide

C31H41ClN2O5 — CID 98364376

About (2S)-2-[(2-chloroacetyl)-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide

(2S)-2-[(2-chloroacetyl)-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide (PubChem CID 98364376) has the molecular formula C31H41ClN2O5 and a molecular weight of 557.13 g/mol. Its IUPAC name is (2S)-2-[(2-chloroacetyl)-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-chloroacetyl)-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide
• PubChem CID: 98364376
• Molecular Formula: C31H41ClN2O5
• Molecular Weight: 557.13 g/mol
• Exact Mass: 556.27
• IUPAC Name: (2S)-2-[(2-chloroacetyl)-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide
• SMILES: CCCCCCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C[C@H]2COc3ccccc3O2)C(=O)CCl)cc1
• InChI: InChI=1S/C31H41ClN2O5/c1-2-3-4-10-19-37-25-17-15-23(16-18-25)30(31(36)33-24-11-6-5-7-12-24)34(29(35)20-32)21-26-22-38-27-13-8-9-14-28(27)39-26/h8-9,13-18,24,26,30H,2-7,10-12,19-22H2,1H3,(H,33,36)/t26-,30-/m0/s1
• InChIKey: UVQPJLAXEDGLPE-YZNIXAGQSA-N
• XLogP: 6.04
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.13
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloroacetyl)-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide?

The IUPAC name of (2S)-2-[(2-chloroacetyl)-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide (CID 98364376) is (2S)-2-[(2-chloroacetyl)-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide.

What is the SMILES notation for (2S)-2-[(2-chloroacetyl)-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide?

The canonical SMILES for (2S)-2-[(2-chloroacetyl)-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide is CCCCCCOc1ccc([C@@H](C(=O)NC2CCCCC2)N(C[C@H]2COc3ccccc3O2)C(=O)CCl)cc1.

What is the InChIKey of (2S)-2-[(2-chloroacetyl)-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide?

The InChIKey is UVQPJLAXEDGLPE-YZNIXAGQSA-N. The full InChI is InChI=1S/C31H41ClN2O5/c1-2-3-4-10-19-37-25-17-15-23(16-18-25)30(31(36)33-24-11-6-5-7-12-24)34(29(35)20-32)21-26-22-38-27-13-8-9-14-28(27)39-26/h8-9,13-18,24,26,30H,2-7,10-12,19-22H2,1H3,(H,33,36)/t26-,30-/m0/s1.

What are the key properties of (2S)-2-[(2-chloroacetyl)-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide?

(2S)-2-[(2-chloroacetyl)-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide has a molecular weight of 557.13 g/mol, XLogP of 6.04, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chloroacetyl)-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide is sourced from PubChem (CID 98364376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).