2-[(2-chloroacetyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide

C27H33ClN2O2 — CID 4276965

About 2-[(2-chloroacetyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide

2-[(2-chloroacetyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide (PubChem CID 4276965) has the molecular formula C27H33ClN2O2 and a molecular weight of 453.03 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2-chloroacetyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide
• PubChem CID: 4276965
• Molecular Formula: C27H33ClN2O2
• Molecular Weight: 453.03 g/mol
• Exact Mass: 452.22
• IUPAC Name: 2-[(2-chloroacetyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCl)C2CCCc3ccccc32)cc1
• InChI: InChI=1S/C27H33ClN2O2/c1-19-14-16-21(17-15-19)26(27(32)29-22-10-3-2-4-11-22)30(25(31)18-28)24-13-7-9-20-8-5-6-12-23(20)24/h5-6,8,12,14-17,22,24,26H,2-4,7,9-11,13,18H2,1H3,(H,29,32)
• InChIKey: BNQJRISAGVIZCC-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.03
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(2-chloroacetyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide (CID 4276965) is 2-[(2-chloroacetyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[(2-chloroacetyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[(2-chloroacetyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide is Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCl)C2CCCc3ccccc32)cc1.

What is the InChIKey of 2-[(2-chloroacetyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide?

The InChIKey is BNQJRISAGVIZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O2/c1-19-14-16-21(17-15-19)26(27(32)29-22-10-3-2-4-11-22)30(25(31)18-28)24-13-7-9-20-8-5-6-12-23(20)24/h5-6,8,12,14-17,22,24,26H,2-4,7,9-11,13,18H2,1H3,(H,29,32).

What are the key properties of 2-[(2-chloroacetyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide?

2-[(2-chloroacetyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide has a molecular weight of 453.03 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloroacetyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 4276965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).