N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperidin-3-yl]methyl]-3-fluoro-4-methoxybenzamide

C30H44FN3O3 — CID 143623007

About N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperidin-3-yl]methyl]-3-fluoro-4-methoxybenzamide

N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperidin-3-yl]methyl]-3-fluoro-4-methoxybenzamide (PubChem CID 143623007) has the molecular formula C30H44FN3O3 and a molecular weight of 513.70 g/mol. Its IUPAC name is N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperidin-3-yl]methyl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperidin-3-yl]methyl]-3-fluoro-4-methoxybenzamide
• PubChem CID: 143623007
• Molecular Formula: C30H44FN3O3
• Molecular Weight: 513.70 g/mol
• Exact Mass: 513.34
• IUPAC Name: N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperidin-3-yl]methyl]-3-fluoro-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NCC2CCCN(C(C)c3ccc(OCCCCN(C)C)c(C)c3C)C2)cc1F
• InChI: InChI=1S/C30H44FN3O3/c1-21-22(2)28(37-17-8-7-15-33(4)5)14-12-26(21)23(3)34-16-9-10-24(20-34)19-32-30(35)25-11-13-29(36-6)27(31)18-25/h11-14,18,23-24H,7-10,15-17,19-20H2,1-6H3,(H,32,35)
• InChIKey: YHGVVDLFBAQOKT-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.70
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperidin-3-yl]methyl]-3-fluoro-4-methoxybenzamide?

The IUPAC name of N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperidin-3-yl]methyl]-3-fluoro-4-methoxybenzamide (CID 143623007) is N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperidin-3-yl]methyl]-3-fluoro-4-methoxybenzamide.

What is the SMILES notation for N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperidin-3-yl]methyl]-3-fluoro-4-methoxybenzamide?

The canonical SMILES for N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperidin-3-yl]methyl]-3-fluoro-4-methoxybenzamide is COc1ccc(C(=O)NCC2CCCN(C(C)c3ccc(OCCCCN(C)C)c(C)c3C)C2)cc1F.

What is the InChIKey of N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperidin-3-yl]methyl]-3-fluoro-4-methoxybenzamide?

The InChIKey is YHGVVDLFBAQOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44FN3O3/c1-21-22(2)28(37-17-8-7-15-33(4)5)14-12-26(21)23(3)34-16-9-10-24(20-34)19-32-30(35)25-11-13-29(36-6)27(31)18-25/h11-14,18,23-24H,7-10,15-17,19-20H2,1-6H3,(H,32,35).

What are the key properties of N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperidin-3-yl]methyl]-3-fluoro-4-methoxybenzamide?

N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperidin-3-yl]methyl]-3-fluoro-4-methoxybenzamide has a molecular weight of 513.70 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[1-[4-[4-(dimethylamino)butoxy]-2,3-dimethylphenyl]ethyl]piperidin-3-yl]methyl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 143623007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).