acetic acid;N-[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-N-[6-(2-pyridin-2-ylethoxy)hexyl]acetamide

C25H35Cl2N3O5 — CID 23045056

About acetic acid;N-[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-N-[6-(2-pyridin-2-ylethoxy)hexyl]acetamide

acetic acid;N-[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-N-[6-(2-pyridin-2-ylethoxy)hexyl]acetamide (PubChem CID 23045056) has the molecular formula C25H35Cl2N3O5 and a molecular weight of 528.48 g/mol. Its IUPAC name is acetic acid;N-[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-N-[6-(2-pyridin-2-ylethoxy)hexyl]acetamide.

Molecular Properties

• Compound Name: acetic acid;N-[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-N-[6-(2-pyridin-2-ylethoxy)hexyl]acetamide
• PubChem CID: 23045056
• Molecular Formula: C25H35Cl2N3O5
• Molecular Weight: 528.48 g/mol
• Exact Mass: 527.20
• IUPAC Name: acetic acid;N-[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-N-[6-(2-pyridin-2-ylethoxy)hexyl]acetamide
• SMILES: CC(=O)N(CCCCCCOCCc1ccccn1)CC(O)c1cc(Cl)c(N)c(Cl)c1.CC(=O)O
• InChI: InChI=1S/C23H31Cl2N3O3.C2H4O2/c1-17(29)28(16-22(30)18-14-20(24)23(26)21(25)15-18)11-6-2-3-7-12-31-13-9-19-8-4-5-10-27-19;1-2(3)4/h4-5,8,10,14-15,22,30H,2-3,6-7,9,11-13,16,26H2,1H3;1H3,(H,3,4)
• InChIKey: OEWUPOCWMWMJOQ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 125.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-N-[6-(2-pyridin-2-ylethoxy)hexyl]acetamide?

The IUPAC name of acetic acid;N-[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-N-[6-(2-pyridin-2-ylethoxy)hexyl]acetamide (CID 23045056) is acetic acid;N-[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-N-[6-(2-pyridin-2-ylethoxy)hexyl]acetamide.

What is the SMILES notation for acetic acid;N-[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-N-[6-(2-pyridin-2-ylethoxy)hexyl]acetamide?

The canonical SMILES for acetic acid;N-[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-N-[6-(2-pyridin-2-ylethoxy)hexyl]acetamide is CC(=O)N(CCCCCCOCCc1ccccn1)CC(O)c1cc(Cl)c(N)c(Cl)c1.CC(=O)O.

What is the InChIKey of acetic acid;N-[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-N-[6-(2-pyridin-2-ylethoxy)hexyl]acetamide?

The InChIKey is OEWUPOCWMWMJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31Cl2N3O3.C2H4O2/c1-17(29)28(16-22(30)18-14-20(24)23(26)21(25)15-18)11-6-2-3-7-12-31-13-9-19-8-4-5-10-27-19;1-2(3)4/h4-5,8,10,14-15,22,30H,2-3,6-7,9,11-13,16,26H2,1H3;1H3,(H,3,4).

What are the key properties of acetic acid;N-[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-N-[6-(2-pyridin-2-ylethoxy)hexyl]acetamide?

acetic acid;N-[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-N-[6-(2-pyridin-2-ylethoxy)hexyl]acetamide has a molecular weight of 528.48 g/mol, XLogP of 4.76, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;N-[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-N-[6-(2-pyridin-2-ylethoxy)hexyl]acetamide is sourced from PubChem (CID 23045056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).