N-butyl-2-[2-[2-[3-[formyl(methyl)amino]propyl-methylamino]ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-(4-methylhexyl)acetamide

C33H56N4O5 — CID 142120622

About N-butyl-2-[2-[2-[3-[formyl(methyl)amino]propyl-methylamino]ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-(4-methylhexyl)acetamide

N-butyl-2-[2-[2-[3-[formyl(methyl)amino]propyl-methylamino]ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-(4-methylhexyl)acetamide (PubChem CID 142120622) has the molecular formula C33H56N4O5 and a molecular weight of 588.83 g/mol. Its IUPAC name is N-butyl-2-[2-[2-[3-[formyl(methyl)amino]propyl-methylamino]ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-(4-methylhexyl)acetamide.

Molecular Properties

• Compound Name: N-butyl-2-[2-[2-[3-[formyl(methyl)amino]propyl-methylamino]ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-(4-methylhexyl)acetamide
• PubChem CID: 142120622
• Molecular Formula: C33H56N4O5
• Molecular Weight: 588.83 g/mol
• Exact Mass: 588.43
• IUPAC Name: N-butyl-2-[2-[2-[3-[formyl(methyl)amino]propyl-methylamino]ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-(4-methylhexyl)acetamide
• SMILES: CCCCN(CCCC(C)CC)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)CC1CCN(C)CCCN(C)C=O
• InChI: InChI=1S/C33H56N4O5/c1-7-9-16-36(17-10-12-26(3)8-2)32(39)23-37-22-28(27-20-30(40-6)33-31(21-27)41-25-42-33)19-29(37)13-18-34(4)14-11-15-35(5)24-38/h20-21,24,26,28-29H,7-19,22-23,25H2,1-6H3
• InChIKey: KXSJINIHWIWTAO-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 74.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.83
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[2-[2-[3-[formyl(methyl)amino]propyl-methylamino]ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-(4-methylhexyl)acetamide?

The IUPAC name of N-butyl-2-[2-[2-[3-[formyl(methyl)amino]propyl-methylamino]ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-(4-methylhexyl)acetamide (CID 142120622) is N-butyl-2-[2-[2-[3-[formyl(methyl)amino]propyl-methylamino]ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-(4-methylhexyl)acetamide.

What is the SMILES notation for N-butyl-2-[2-[2-[3-[formyl(methyl)amino]propyl-methylamino]ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-(4-methylhexyl)acetamide?

The canonical SMILES for N-butyl-2-[2-[2-[3-[formyl(methyl)amino]propyl-methylamino]ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-(4-methylhexyl)acetamide is CCCCN(CCCC(C)CC)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)CC1CCN(C)CCCN(C)C=O.

What is the InChIKey of N-butyl-2-[2-[2-[3-[formyl(methyl)amino]propyl-methylamino]ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-(4-methylhexyl)acetamide?

The InChIKey is KXSJINIHWIWTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N4O5/c1-7-9-16-36(17-10-12-26(3)8-2)32(39)23-37-22-28(27-20-30(40-6)33-31(21-27)41-25-42-33)19-29(37)13-18-34(4)14-11-15-35(5)24-38/h20-21,24,26,28-29H,7-19,22-23,25H2,1-6H3.

What are the key properties of N-butyl-2-[2-[2-[3-[formyl(methyl)amino]propyl-methylamino]ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-(4-methylhexyl)acetamide?

N-butyl-2-[2-[2-[3-[formyl(methyl)amino]propyl-methylamino]ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-(4-methylhexyl)acetamide has a molecular weight of 588.83 g/mol, XLogP of 4.84, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[2-[2-[3-[formyl(methyl)amino]propyl-methylamino]ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-(4-methylhexyl)acetamide is sourced from PubChem (CID 142120622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).