N-butyl-2-[2-(2-cyclopenta-1,3-dien-1-ylethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-pentylacetamide

C30H44N2O4 — CID 142121722

About N-butyl-2-[2-(2-cyclopenta-1,3-dien-1-ylethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-pentylacetamide

N-butyl-2-[2-(2-cyclopenta-1,3-dien-1-ylethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-pentylacetamide (PubChem CID 142121722) has the molecular formula C30H44N2O4 and a molecular weight of 496.69 g/mol. Its IUPAC name is N-butyl-2-[2-(2-cyclopenta-1,3-dien-1-ylethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-pentylacetamide.

Molecular Properties

• Compound Name: N-butyl-2-[2-(2-cyclopenta-1,3-dien-1-ylethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-pentylacetamide
• PubChem CID: 142121722
• Molecular Formula: C30H44N2O4
• Molecular Weight: 496.69 g/mol
• Exact Mass: 496.33
• IUPAC Name: N-butyl-2-[2-(2-cyclopenta-1,3-dien-1-ylethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-pentylacetamide
• SMILES: CCCCCN(CCCC)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)CC1CCC1=CC=CC1
• InChI: InChI=1S/C30H44N2O4/c1-4-6-10-16-31(15-7-5-2)29(33)21-32-20-25(17-26(32)14-13-23-11-8-9-12-23)24-18-27(34-3)30-28(19-24)35-22-36-30/h8-9,11,18-19,25-26H,4-7,10,12-17,20-22H2,1-3H3
• InChIKey: VJYZAHQYIGNOTR-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.69
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
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-butyl-2-[2-(2-cyclopenta-1,3-dien-1-ylethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-pentylacetamide?

The IUPAC name of N-butyl-2-[2-(2-cyclopenta-1,3-dien-1-ylethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-pentylacetamide (CID 142121722) is N-butyl-2-[2-(2-cyclopenta-1,3-dien-1-ylethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-pentylacetamide.

What is the SMILES notation for N-butyl-2-[2-(2-cyclopenta-1,3-dien-1-ylethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-pentylacetamide?

The canonical SMILES for N-butyl-2-[2-(2-cyclopenta-1,3-dien-1-ylethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-pentylacetamide is CCCCCN(CCCC)C(=O)CN1CC(c2cc(OC)c3c(c2)OCO3)CC1CCC1=CC=CC1.

What is the InChIKey of N-butyl-2-[2-(2-cyclopenta-1,3-dien-1-ylethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-pentylacetamide?

The InChIKey is VJYZAHQYIGNOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O4/c1-4-6-10-16-31(15-7-5-2)29(33)21-32-20-25(17-26(32)14-13-23-11-8-9-12-23)24-18-27(34-3)30-28(19-24)35-22-36-30/h8-9,11,18-19,25-26H,4-7,10,12-17,20-22H2,1-3H3.

What are the key properties of N-butyl-2-[2-(2-cyclopenta-1,3-dien-1-ylethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-pentylacetamide?

N-butyl-2-[2-(2-cyclopenta-1,3-dien-1-ylethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-pentylacetamide has a molecular weight of 496.69 g/mol, XLogP of 6.07, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[2-(2-cyclopenta-1,3-dien-1-ylethyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-N-pentylacetamide is sourced from PubChem (CID 142121722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).