(2R)-2-[(2-chloroacetyl)-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(3-methoxy-4-propan-2-yloxyphenyl)acetamide

C29H37ClN2O6 — CID 98364095

About (2R)-2-[(2-chloroacetyl)-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(3-methoxy-4-propan-2-yloxyphenyl)acetamide

(2R)-2-[(2-chloroacetyl)-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(3-methoxy-4-propan-2-yloxyphenyl)acetamide (PubChem CID 98364095) has the molecular formula C29H37ClN2O6 and a molecular weight of 545.08 g/mol. Its IUPAC name is (2R)-2-[(2-chloroacetyl)-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(3-methoxy-4-propan-2-yloxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[(2-chloroacetyl)-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(3-methoxy-4-propan-2-yloxyphenyl)acetamide
• PubChem CID: 98364095
• Molecular Formula: C29H37ClN2O6
• Molecular Weight: 545.08 g/mol
• Exact Mass: 544.23
• IUPAC Name: (2R)-2-[(2-chloroacetyl)-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(3-methoxy-4-propan-2-yloxyphenyl)acetamide
• SMILES: COc1cc([C@H](C(=O)NC2CCCCC2)N(C[C@@H]2COc3ccccc3O2)C(=O)CCl)ccc1OC(C)C
• InChI: InChI=1S/C29H37ClN2O6/c1-19(2)37-25-14-13-20(15-26(25)35-3)28(29(34)31-21-9-5-4-6-10-21)32(27(33)16-30)17-22-18-36-23-11-7-8-12-24(23)38-22/h7-8,11-15,19,21-22,28H,4-6,9-10,16-18H2,1-3H3,(H,31,34)/t22-,28-/m1/s1
• InChIKey: HCFNAVFLKCKDFP-SKCUWOTOSA-N
• XLogP: 4.88
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.08
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(2-chloroacetyl)-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(3-methoxy-4-propan-2-yloxyphenyl)acetamide (CID 98364095) is (2R)-2-[(2-chloroacetyl)-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(3-methoxy-4-propan-2-yloxyphenyl)acetamide.

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

The canonical SMILES for (2R)-2-[(2-chloroacetyl)-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(3-methoxy-4-propan-2-yloxyphenyl)acetamide is COc1cc([C@H](C(=O)NC2CCCCC2)N(C[C@@H]2COc3ccccc3O2)C(=O)CCl)ccc1OC(C)C.

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

The InChIKey is HCFNAVFLKCKDFP-SKCUWOTOSA-N. The full InChI is InChI=1S/C29H37ClN2O6/c1-19(2)37-25-14-13-20(15-26(25)35-3)28(29(34)31-21-9-5-4-6-10-21)32(27(33)16-30)17-22-18-36-23-11-7-8-12-24(23)38-22/h7-8,11-15,19,21-22,28H,4-6,9-10,16-18H2,1-3H3,(H,31,34)/t22-,28-/m1/s1.

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

(2R)-2-[(2-chloroacetyl)-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(3-methoxy-4-propan-2-yloxyphenyl)acetamide has a molecular weight of 545.08 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-chloroacetyl)-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(3-methoxy-4-propan-2-yloxyphenyl)acetamide is sourced from PubChem (CID 98364095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).