N-butyl-2-[4-[(E,3E)-3-[(3Z)-3-ethylideneoxolan-2-ylidene]prop-1-enyl]-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]-N-(3-hydroxypropyl)acetamide

C29H43N3O3 — CID 142121093

About N-butyl-2-[4-[(E,3E)-3-[(3Z)-3-ethylideneoxolan-2-ylidene]prop-1-enyl]-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]-N-(3-hydroxypropyl)acetamide

N-butyl-2-[4-[(E,3E)-3-[(3Z)-3-ethylideneoxolan-2-ylidene]prop-1-enyl]-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]-N-(3-hydroxypropyl)acetamide (PubChem CID 142121093) has the molecular formula C29H43N3O3 and a molecular weight of 481.68 g/mol. Its IUPAC name is N-butyl-2-[4-[(E,3E)-3-[(3Z)-3-ethylideneoxolan-2-ylidene]prop-1-enyl]-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]-N-(3-hydroxypropyl)acetamide.

Molecular Properties

• Compound Name: N-butyl-2-[4-[(E,3E)-3-[(3Z)-3-ethylideneoxolan-2-ylidene]prop-1-enyl]-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]-N-(3-hydroxypropyl)acetamide
• PubChem CID: 142121093
• Molecular Formula: C29H43N3O3
• Molecular Weight: 481.68 g/mol
• Exact Mass: 481.33
• IUPAC Name: N-butyl-2-[4-[(E,3E)-3-[(3Z)-3-ethylideneoxolan-2-ylidene]prop-1-enyl]-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]-N-(3-hydroxypropyl)acetamide
• SMILES: C/C=C1/CCO/C1=C/C=C/C1CC(CCc2ccccn2)N(CC(=O)N(CCCC)CCCO)C1
• InChI: InChI=1S/C29H43N3O3/c1-3-5-17-31(18-9-19-33)29(34)23-32-22-24(10-8-12-28-25(4-2)15-20-35-28)21-27(32)14-13-26-11-6-7-16-30-26/h4,6-8,10-12,16,24,27,33H,3,5,9,13-15,17-23H2,1-2H3/b10-8+,25-4-,28-12+
• InChIKey: YHBKEOLJWJBXOH-VDHGZUPGSA-N
• XLogP: 4.52
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.68
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-[(E,3E)-3-[(3Z)-3-ethylideneoxolan-2-ylidene]prop-1-enyl]-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]-N-(3-hydroxypropyl)acetamide?

The IUPAC name of N-butyl-2-[4-[(E,3E)-3-[(3Z)-3-ethylideneoxolan-2-ylidene]prop-1-enyl]-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]-N-(3-hydroxypropyl)acetamide (CID 142121093) is N-butyl-2-[4-[(E,3E)-3-[(3Z)-3-ethylideneoxolan-2-ylidene]prop-1-enyl]-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]-N-(3-hydroxypropyl)acetamide.

What is the SMILES notation for N-butyl-2-[4-[(E,3E)-3-[(3Z)-3-ethylideneoxolan-2-ylidene]prop-1-enyl]-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]-N-(3-hydroxypropyl)acetamide?

The canonical SMILES for N-butyl-2-[4-[(E,3E)-3-[(3Z)-3-ethylideneoxolan-2-ylidene]prop-1-enyl]-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]-N-(3-hydroxypropyl)acetamide is C/C=C1/CCO/C1=C/C=C/C1CC(CCc2ccccn2)N(CC(=O)N(CCCC)CCCO)C1.

What is the InChIKey of N-butyl-2-[4-[(E,3E)-3-[(3Z)-3-ethylideneoxolan-2-ylidene]prop-1-enyl]-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]-N-(3-hydroxypropyl)acetamide?

The InChIKey is YHBKEOLJWJBXOH-VDHGZUPGSA-N. The full InChI is InChI=1S/C29H43N3O3/c1-3-5-17-31(18-9-19-33)29(34)23-32-22-24(10-8-12-28-25(4-2)15-20-35-28)21-27(32)14-13-26-11-6-7-16-30-26/h4,6-8,10-12,16,24,27,33H,3,5,9,13-15,17-23H2,1-2H3/b10-8+,25-4-,28-12+.

What are the key properties of N-butyl-2-[4-[(E,3E)-3-[(3Z)-3-ethylideneoxolan-2-ylidene]prop-1-enyl]-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]-N-(3-hydroxypropyl)acetamide?

N-butyl-2-[4-[(E,3E)-3-[(3Z)-3-ethylideneoxolan-2-ylidene]prop-1-enyl]-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]-N-(3-hydroxypropyl)acetamide has a molecular weight of 481.68 g/mol, XLogP of 4.52, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[4-[(E,3E)-3-[(3Z)-3-ethylideneoxolan-2-ylidene]prop-1-enyl]-2-(2-pyridin-2-ylethyl)pyrrolidin-1-yl]-N-(3-hydroxypropyl)acetamide is sourced from PubChem (CID 142121093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).