(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide

C29H37ClN2O6 — CID 98364138

About (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide

(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide (PubChem CID 98364138) has the molecular formula C29H37ClN2O6 and a molecular weight of 545.08 g/mol. Its IUPAC name is (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide
• PubChem CID: 98364138
• Molecular Formula: C29H37ClN2O6
• Molecular Weight: 545.08 g/mol
• Exact Mass: 544.23
• IUPAC Name: (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide
• SMILES: COc1cc([C@H](C(=O)NC2CCC(C)CC2)N(Cc2ccc3c(c2)OCO3)C(=O)CCl)ccc1OC(C)C
• InChI: InChI=1S/C29H37ClN2O6/c1-18(2)38-24-12-8-21(14-25(24)35-4)28(29(34)31-22-9-5-19(3)6-10-22)32(27(33)15-30)16-20-7-11-23-26(13-20)37-17-36-23/h7-8,11-14,18-19,22,28H,5-6,9-10,15-17H2,1-4H3,(H,31,34)/t19?,22?,28-/m1/s1
• InChIKey: IQCGNGHYOAQGKD-GWCPKJKKSA-N
• XLogP: 5.21
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.08
LogP ≤ 5	5.21
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-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide?

The IUPAC name of (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide (CID 98364138) is (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide.

What is the SMILES notation for (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide?

The canonical SMILES for (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide is COc1cc([C@H](C(=O)NC2CCC(C)CC2)N(Cc2ccc3c(c2)OCO3)C(=O)CCl)ccc1OC(C)C.

What is the InChIKey of (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide?

The InChIKey is IQCGNGHYOAQGKD-GWCPKJKKSA-N. The full InChI is InChI=1S/C29H37ClN2O6/c1-18(2)38-24-12-8-21(14-25(24)35-4)28(29(34)31-22-9-5-19(3)6-10-22)32(27(33)15-30)16-20-7-11-23-26(13-20)37-17-36-23/h7-8,11-14,18-19,22,28H,5-6,9-10,15-17H2,1-4H3,(H,31,34)/t19?,22?,28-/m1/s1.

What are the key properties of (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide?

(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide has a molecular weight of 545.08 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide is sourced from PubChem (CID 98364138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).