2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C31H34BrClN2O3 — CID 133249421

About 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133249421) has the molecular formula C31H34BrClN2O3 and a molecular weight of 597.98 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 133249421
• Molecular Formula: C31H34BrClN2O3
• Molecular Weight: 597.98 g/mol
• Exact Mass: 596.14
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: Cc1cc(OCC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)cc(C)c1Cl
• InChI: InChI=1S/C31H34BrClN2O3/c1-21-15-27(16-22(2)30(21)33)38-20-29(36)35(19-24-11-8-12-25(32)17-24)28(18-23-9-4-3-5-10-23)31(37)34-26-13-6-7-14-26/h3-5,8-12,15-17,26,28H,6-7,13-14,18-20H2,1-2H3,(H,34,37)
• InChIKey: SACUXNBYGJZGDM-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.98
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133249421) is 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1cc(OCC(=O)N(Cc2cccc(Br)c2)C(Cc2ccccc2)C(=O)NC2CCCC2)cc(C)c1Cl.

What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is SACUXNBYGJZGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrClN2O3/c1-21-15-27(16-22(2)30(21)33)38-20-29(36)35(19-24-11-8-12-25(32)17-24)28(18-23-9-4-3-5-10-23)31(37)34-26-13-6-7-14-26/h3-5,8-12,15-17,26,28H,6-7,13-14,18-20H2,1-2H3,(H,34,37).

What are the key properties of 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 597.98 g/mol, XLogP of 6.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133249421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).