N-butyl-N-[4-(dimethylamino)butyl]-2-[(2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetamide

C34H51N3O5 — CID 142120842

About N-butyl-N-[4-(dimethylamino)butyl]-2-[(2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetamide

N-butyl-N-[4-(dimethylamino)butyl]-2-[(2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetamide (PubChem CID 142120842) has the molecular formula C34H51N3O5 and a molecular weight of 581.80 g/mol. Its IUPAC name is N-butyl-N-[4-(dimethylamino)butyl]-2-[(2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-butyl-N-[4-(dimethylamino)butyl]-2-[(2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetamide
• PubChem CID: 142120842
• Molecular Formula: C34H51N3O5
• Molecular Weight: 581.80 g/mol
• Exact Mass: 581.38
• IUPAC Name: N-butyl-N-[4-(dimethylamino)butyl]-2-[(2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetamide
• SMILES: CCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C[C@@H]1CCCc1ccccc1OC
• InChI: InChI=1S/C34H51N3O5/c1-6-7-18-36(19-11-10-17-35(2)3)33(38)24-37-23-28(27-21-31(40-5)34-32(22-27)41-25-42-34)20-29(37)15-12-14-26-13-8-9-16-30(26)39-4/h8-9,13,16,21-22,28-29H,6-7,10-12,14-15,17-20,23-25H2,1-5H3/t28-,29+/m1/s1
• InChIKey: XVYWEUFPIBQVFG-WDYNHAJCSA-N
• XLogP: 5.58
• TPSA: 63.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.80
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[4-(dimethylamino)butyl]-2-[(2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetamide?

The IUPAC name of N-butyl-N-[4-(dimethylamino)butyl]-2-[(2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetamide (CID 142120842) is N-butyl-N-[4-(dimethylamino)butyl]-2-[(2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetamide.

What is the SMILES notation for N-butyl-N-[4-(dimethylamino)butyl]-2-[(2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetamide?

The canonical SMILES for N-butyl-N-[4-(dimethylamino)butyl]-2-[(2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetamide is CCCCN(CCCCN(C)C)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C[C@@H]1CCCc1ccccc1OC.

What is the InChIKey of N-butyl-N-[4-(dimethylamino)butyl]-2-[(2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetamide?

The InChIKey is XVYWEUFPIBQVFG-WDYNHAJCSA-N. The full InChI is InChI=1S/C34H51N3O5/c1-6-7-18-36(19-11-10-17-35(2)3)33(38)24-37-23-28(27-21-31(40-5)34-32(22-27)41-25-42-34)20-29(37)15-12-14-26-13-8-9-16-30(26)39-4/h8-9,13,16,21-22,28-29H,6-7,10-12,14-15,17-20,23-25H2,1-5H3/t28-,29+/m1/s1.

What are the key properties of N-butyl-N-[4-(dimethylamino)butyl]-2-[(2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetamide?

N-butyl-N-[4-(dimethylamino)butyl]-2-[(2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetamide has a molecular weight of 581.80 g/mol, XLogP of 5.58, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[4-(dimethylamino)butyl]-2-[(2S,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[3-(2-methoxyphenyl)propyl]pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 142120842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).