N-butyl-2-[(2S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidin-1-yl]-N-(3-methylphenyl)acetamide

C34H44N2O4 — CID 142120912

About N-butyl-2-[(2S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidin-1-yl]-N-(3-methylphenyl)acetamide

N-butyl-2-[(2S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidin-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 142120912) has the molecular formula C34H44N2O4 and a molecular weight of 544.74 g/mol. Its IUPAC name is N-butyl-2-[(2S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidin-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-butyl-2-[(2S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidin-1-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 142120912
• Molecular Formula: C34H44N2O4
• Molecular Weight: 544.74 g/mol
• Exact Mass: 544.33
• IUPAC Name: N-butyl-2-[(2S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidin-1-yl]-N-(3-methylphenyl)acetamide
• SMILES: C/C=C1/OCO/C1=C/C=C/C1C[C@H](CCc2ccccc2OC)N(CC(=O)N(CCCC)c2cccc(C)c2)C1
• InChI: InChI=1S/C34H44N2O4/c1-5-7-20-36(30-15-10-12-26(3)21-30)34(37)24-35-23-27(13-11-17-33-31(6-2)39-25-40-33)22-29(35)19-18-28-14-8-9-16-32(28)38-4/h6,8-17,21,27,29H,5,7,18-20,22-25H2,1-4H3/b13-11+,31-6+,33-17+/t27?,29-/m0/s1
• InChIKey: GQXQWPWHYCLNOS-IHFRQAFSSA-N
• XLogP: 6.81
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.74
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidin-1-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of N-butyl-2-[(2S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidin-1-yl]-N-(3-methylphenyl)acetamide (CID 142120912) is N-butyl-2-[(2S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidin-1-yl]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for N-butyl-2-[(2S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidin-1-yl]-N-(3-methylphenyl)acetamide?

The canonical SMILES for N-butyl-2-[(2S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidin-1-yl]-N-(3-methylphenyl)acetamide is C/C=C1/OCO/C1=C/C=C/C1C[C@H](CCc2ccccc2OC)N(CC(=O)N(CCCC)c2cccc(C)c2)C1.

What is the InChIKey of N-butyl-2-[(2S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidin-1-yl]-N-(3-methylphenyl)acetamide?

The InChIKey is GQXQWPWHYCLNOS-IHFRQAFSSA-N. The full InChI is InChI=1S/C34H44N2O4/c1-5-7-20-36(30-15-10-12-26(3)21-30)34(37)24-35-23-27(13-11-17-33-31(6-2)39-25-40-33)22-29(35)19-18-28-14-8-9-16-32(28)38-4/h6,8-17,21,27,29H,5,7,18-20,22-25H2,1-4H3/b13-11+,31-6+,33-17+/t27?,29-/m0/s1.

What are the key properties of N-butyl-2-[(2S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidin-1-yl]-N-(3-methylphenyl)acetamide?

N-butyl-2-[(2S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidin-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 544.74 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(2S)-4-[(E,3E)-3-[(5E)-5-ethylidene-1,3-dioxolan-4-ylidene]prop-1-enyl]-2-[2-(2-methoxyphenyl)ethyl]pyrrolidin-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 142120912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).