(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide

C23H28Cl2N2O3 — CID 100702556

About (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100702556) has the molecular formula C23H28Cl2N2O3 and a molecular weight of 451.39 g/mol. Its IUPAC name is (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 100702556
• Molecular Formula: C23H28Cl2N2O3
• Molecular Weight: 451.39 g/mol
• Exact Mass: 450.15
• IUPAC Name: (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
• SMILES: Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1C
• InChI: InChI=1S/C23H28Cl2N2O3/c1-14(2)26-23(29)17(5)27(12-18-7-9-20(24)21(25)11-18)22(28)13-30-19-8-6-15(3)16(4)10-19/h6-11,14,17H,12-13H2,1-5H3,(H,26,29)/t17-/m0/s1
• InChIKey: IOWYZWWAUKTNJQ-KRWDZBQOSA-N
• XLogP: 4.93
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.39
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide (CID 100702556) is (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide is Cc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1C.

What is the InChIKey of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is IOWYZWWAUKTNJQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28Cl2N2O3/c1-14(2)26-23(29)17(5)27(12-18-7-9-20(24)21(25)11-18)22(28)13-30-19-8-6-15(3)16(4)10-19/h6-11,14,17H,12-13H2,1-5H3,(H,26,29)/t17-/m0/s1.

What are the key properties of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide?

(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 451.39 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100702556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).