5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

C29H33ClN4O4 — CID 98429798

About 5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 98429798) has the molecular formula C29H33ClN4O4 and a molecular weight of 537.06 g/mol. Its IUPAC name is 5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• PubChem CID: 98429798
• Molecular Formula: C29H33ClN4O4
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.22
• IUPAC Name: 5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
• SMILES: COCCNC(=O)c1cc(NC(=O)[C@H](Cl)c2ccccc2)ccc1N1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C29H33ClN4O4/c1-37-19-14-31-28(35)23-20-22(32-29(36)27(30)21-8-4-3-5-9-21)12-13-24(23)33-15-17-34(18-16-33)25-10-6-7-11-26(25)38-2/h3-13,20,27H,14-19H2,1-2H3,(H,31,35)(H,32,36)/t27-/m1/s1
• InChIKey: XJNJCJHHXXELJI-HHHXNRCGSA-N
• XLogP: 4.32
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The IUPAC name of 5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 98429798) is 5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

What is the SMILES notation for 5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The canonical SMILES for 5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is COCCNC(=O)c1cc(NC(=O)[C@H](Cl)c2ccccc2)ccc1N1CCN(c2ccccc2OC)CC1.

What is the InChIKey of 5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

The InChIKey is XJNJCJHHXXELJI-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H33ClN4O4/c1-37-19-14-31-28(35)23-20-22(32-29(36)27(30)21-8-4-3-5-9-21)12-13-24(23)33-15-17-34(18-16-33)25-10-6-7-11-26(25)38-2/h3-13,20,27H,14-19H2,1-2H3,(H,31,35)(H,32,36)/t27-/m1/s1.

What are the key properties of 5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?

5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 537.06 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 98429798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).