N-butyl-N-(3-butylphenyl)-2-[(2R)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide

C35H50N2O6 — CID 142122264

About N-butyl-N-(3-butylphenyl)-2-[(2R)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide

N-butyl-N-(3-butylphenyl)-2-[(2R)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide (PubChem CID 142122264) has the molecular formula C35H50N2O6 and a molecular weight of 594.79 g/mol. Its IUPAC name is N-butyl-N-(3-butylphenyl)-2-[(2R)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-butyl-N-(3-butylphenyl)-2-[(2R)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide
• PubChem CID: 142122264
• Molecular Formula: C35H50N2O6
• Molecular Weight: 594.79 g/mol
• Exact Mass: 594.37
• IUPAC Name: N-butyl-N-(3-butylphenyl)-2-[(2R)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide
• SMILES: CCCCc1cccc(N(CCCC)C(=O)CN2CC(c3cc(OC)c4c(c3)OCO4)C[C@@H]2CC(C)(C)C2OCCO2)c1
• InChI: InChI=1S/C35H50N2O6/c1-6-8-11-25-12-10-13-28(17-25)37(14-9-7-2)32(38)23-36-22-27(18-29(36)21-35(3,4)34-40-15-16-41-34)26-19-30(39-5)33-31(20-26)42-24-43-33/h10,12-13,17,19-20,27,29,34H,6-9,11,14-16,18,21-24H2,1-5H3/t27?,29-/m1/s1
• InChIKey: WJDJOWGJLJHFLI-ZBAATNBSSA-N
• XLogP: 6.55
• TPSA: 69.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.79
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(3-butylphenyl)-2-[(2R)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide?

The IUPAC name of N-butyl-N-(3-butylphenyl)-2-[(2R)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide (CID 142122264) is N-butyl-N-(3-butylphenyl)-2-[(2R)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide.

What is the SMILES notation for N-butyl-N-(3-butylphenyl)-2-[(2R)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide?

The canonical SMILES for N-butyl-N-(3-butylphenyl)-2-[(2R)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide is CCCCc1cccc(N(CCCC)C(=O)CN2CC(c3cc(OC)c4c(c3)OCO4)C[C@@H]2CC(C)(C)C2OCCO2)c1.

What is the InChIKey of N-butyl-N-(3-butylphenyl)-2-[(2R)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide?

The InChIKey is WJDJOWGJLJHFLI-ZBAATNBSSA-N. The full InChI is InChI=1S/C35H50N2O6/c1-6-8-11-25-12-10-13-28(17-25)37(14-9-7-2)32(38)23-36-22-27(18-29(36)21-35(3,4)34-40-15-16-41-34)26-19-30(39-5)33-31(20-26)42-24-43-33/h10,12-13,17,19-20,27,29,34H,6-9,11,14-16,18,21-24H2,1-5H3/t27?,29-/m1/s1.

What are the key properties of N-butyl-N-(3-butylphenyl)-2-[(2R)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide?

N-butyl-N-(3-butylphenyl)-2-[(2R)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 594.79 g/mol, XLogP of 6.55, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-(3-butylphenyl)-2-[(2R)-2-[2-(1,3-dioxolan-2-yl)-2-methylpropyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 142122264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).