N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,3-dimethylpentyl)pyrrolidin-1-yl]-N-[4-(dimethylamino)butyl]acetamide

C31H53N3O2 — CID 142120134

About N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,3-dimethylpentyl)pyrrolidin-1-yl]-N-[4-(dimethylamino)butyl]acetamide

N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,3-dimethylpentyl)pyrrolidin-1-yl]-N-[4-(dimethylamino)butyl]acetamide (PubChem CID 142120134) has the molecular formula C31H53N3O2 and a molecular weight of 499.78 g/mol. Its IUPAC name is N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,3-dimethylpentyl)pyrrolidin-1-yl]-N-[4-(dimethylamino)butyl]acetamide.

Molecular Properties

• Compound Name: N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,3-dimethylpentyl)pyrrolidin-1-yl]-N-[4-(dimethylamino)butyl]acetamide
• PubChem CID: 142120134
• Molecular Formula: C31H53N3O2
• Molecular Weight: 499.78 g/mol
• Exact Mass: 499.41
• IUPAC Name: N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,3-dimethylpentyl)pyrrolidin-1-yl]-N-[4-(dimethylamino)butyl]acetamide
• SMILES: CCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C[C@@H]1CC(C)C(C)CC
• InChI: InChI=1S/C31H53N3O2/c1-7-9-16-33(17-11-10-15-32(5)6)31(35)23-34-22-28(21-29(34)19-25(4)24(3)8-2)26-12-13-30-27(20-26)14-18-36-30/h12-13,20,24-25,28-29H,7-11,14-19,21-23H2,1-6H3/t24?,25?,28-,29+/m1/s1
• InChIKey: IRXOURZYRZOWMF-DTFDPYIOSA-N
• XLogP: 5.82
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.78
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,3-dimethylpentyl)pyrrolidin-1-yl]-N-[4-(dimethylamino)butyl]acetamide?

The IUPAC name of N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,3-dimethylpentyl)pyrrolidin-1-yl]-N-[4-(dimethylamino)butyl]acetamide (CID 142120134) is N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,3-dimethylpentyl)pyrrolidin-1-yl]-N-[4-(dimethylamino)butyl]acetamide.

What is the SMILES notation for N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,3-dimethylpentyl)pyrrolidin-1-yl]-N-[4-(dimethylamino)butyl]acetamide?

The canonical SMILES for N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,3-dimethylpentyl)pyrrolidin-1-yl]-N-[4-(dimethylamino)butyl]acetamide is CCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)C[C@@H]1CC(C)C(C)CC.

What is the InChIKey of N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,3-dimethylpentyl)pyrrolidin-1-yl]-N-[4-(dimethylamino)butyl]acetamide?

The InChIKey is IRXOURZYRZOWMF-DTFDPYIOSA-N. The full InChI is InChI=1S/C31H53N3O2/c1-7-9-16-33(17-11-10-15-32(5)6)31(35)23-34-22-28(21-29(34)19-25(4)24(3)8-2)26-12-13-30-27(20-26)14-18-36-30/h12-13,20,24-25,28-29H,7-11,14-19,21-23H2,1-6H3/t24?,25?,28-,29+/m1/s1.

What are the key properties of N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,3-dimethylpentyl)pyrrolidin-1-yl]-N-[4-(dimethylamino)butyl]acetamide?

N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,3-dimethylpentyl)pyrrolidin-1-yl]-N-[4-(dimethylamino)butyl]acetamide has a molecular weight of 499.78 g/mol, XLogP of 5.82, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(2S,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,3-dimethylpentyl)pyrrolidin-1-yl]-N-[4-(dimethylamino)butyl]acetamide is sourced from PubChem (CID 142120134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).