N-[[1-[[3-(3,5-dichlorophenyl)-5-(4-nitrophenoxy)phenyl]methyl]piperidin-4-yl]methyl]acetamide

C27H27Cl2N3O4 — CID 146244971

About N-[[1-[[3-(3,5-dichlorophenyl)-5-(4-nitrophenoxy)phenyl]methyl]piperidin-4-yl]methyl]acetamide

N-[[1-[[3-(3,5-dichlorophenyl)-5-(4-nitrophenoxy)phenyl]methyl]piperidin-4-yl]methyl]acetamide (PubChem CID 146244971) has the molecular formula C27H27Cl2N3O4 and a molecular weight of 528.44 g/mol. Its IUPAC name is N-[[1-[[3-(3,5-dichlorophenyl)-5-(4-nitrophenoxy)phenyl]methyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[1-[[3-(3,5-dichlorophenyl)-5-(4-nitrophenoxy)phenyl]methyl]piperidin-4-yl]methyl]acetamide
• PubChem CID: 146244971
• Molecular Formula: C27H27Cl2N3O4
• Molecular Weight: 528.44 g/mol
• Exact Mass: 527.14
• IUPAC Name: N-[[1-[[3-(3,5-dichlorophenyl)-5-(4-nitrophenoxy)phenyl]methyl]piperidin-4-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CCN(Cc2cc(Oc3ccc([N+](=O)[O-])cc3)cc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C27H27Cl2N3O4/c1-18(33)30-16-19-6-8-31(9-7-19)17-20-10-21(22-12-23(28)15-24(29)13-22)14-27(11-20)36-26-4-2-25(3-5-26)32(34)35/h2-5,10-15,19H,6-9,16-17H2,1H3,(H,30,33)
• InChIKey: UTNZIQZEWLWBSQ-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 84.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[3-(3,5-dichlorophenyl)-5-(4-nitrophenoxy)phenyl]methyl]piperidin-4-yl]methyl]acetamide?

The IUPAC name of N-[[1-[[3-(3,5-dichlorophenyl)-5-(4-nitrophenoxy)phenyl]methyl]piperidin-4-yl]methyl]acetamide (CID 146244971) is N-[[1-[[3-(3,5-dichlorophenyl)-5-(4-nitrophenoxy)phenyl]methyl]piperidin-4-yl]methyl]acetamide.

What is the SMILES notation for N-[[1-[[3-(3,5-dichlorophenyl)-5-(4-nitrophenoxy)phenyl]methyl]piperidin-4-yl]methyl]acetamide?

The canonical SMILES for N-[[1-[[3-(3,5-dichlorophenyl)-5-(4-nitrophenoxy)phenyl]methyl]piperidin-4-yl]methyl]acetamide is CC(=O)NCC1CCN(Cc2cc(Oc3ccc([N+](=O)[O-])cc3)cc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

What is the InChIKey of N-[[1-[[3-(3,5-dichlorophenyl)-5-(4-nitrophenoxy)phenyl]methyl]piperidin-4-yl]methyl]acetamide?

The InChIKey is UTNZIQZEWLWBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O4/c1-18(33)30-16-19-6-8-31(9-7-19)17-20-10-21(22-12-23(28)15-24(29)13-22)14-27(11-20)36-26-4-2-25(3-5-26)32(34)35/h2-5,10-15,19H,6-9,16-17H2,1H3,(H,30,33).

What are the key properties of N-[[1-[[3-(3,5-dichlorophenyl)-5-(4-nitrophenoxy)phenyl]methyl]piperidin-4-yl]methyl]acetamide?

N-[[1-[[3-(3,5-dichlorophenyl)-5-(4-nitrophenoxy)phenyl]methyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 528.44 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[3-(3,5-dichlorophenyl)-5-(4-nitrophenoxy)phenyl]methyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 146244971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).