[2-(dimethylamino)-2-oxoethyl]-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium

C22H32N3O3+ — CID 8694845

About [2-(dimethylamino)-2-oxoethyl]-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium

[2-(dimethylamino)-2-oxoethyl]-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium (PubChem CID 8694845) has the molecular formula C22H32N3O3+ and a molecular weight of 386.52 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl]-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium.

Molecular Properties

• Compound Name: [2-(dimethylamino)-2-oxoethyl]-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
• PubChem CID: 8694845
• Molecular Formula: C22H32N3O3+
• Molecular Weight: 386.52 g/mol
• Exact Mass: 386.24
• IUPAC Name: [2-(dimethylamino)-2-oxoethyl]-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
• SMILES: COc1ccc(CCn2c(C)cc(C(=O)C[NH+](C)CC(=O)N(C)C)c2C)cc1
• InChI: InChI=1S/C22H31N3O3/c1-16-13-20(21(26)14-24(5)15-22(27)23(3)4)17(2)25(16)12-11-18-7-9-19(28-6)10-8-18/h7-10,13H,11-12,14-15H2,1-6H3/p+1
• InChIKey: JIKVTBQMLWVHMN-UHFFFAOYSA-O
• XLogP: 1.14
• TPSA: 55.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.52
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl]-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium?

The IUPAC name of [2-(dimethylamino)-2-oxoethyl]-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium (CID 8694845) is [2-(dimethylamino)-2-oxoethyl]-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium.

What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl]-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium?

The canonical SMILES for [2-(dimethylamino)-2-oxoethyl]-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium is COc1ccc(CCn2c(C)cc(C(=O)C[NH+](C)CC(=O)N(C)C)c2C)cc1.

What is the InChIKey of [2-(dimethylamino)-2-oxoethyl]-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium?

The InChIKey is JIKVTBQMLWVHMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H31N3O3/c1-16-13-20(21(26)14-24(5)15-22(27)23(3)4)17(2)25(16)12-11-18-7-9-19(28-6)10-8-18/h7-10,13H,11-12,14-15H2,1-6H3/p+1.

What are the key properties of [2-(dimethylamino)-2-oxoethyl]-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium?

[2-(dimethylamino)-2-oxoethyl]-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium has a molecular weight of 386.52 g/mol, XLogP of 1.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(dimethylamino)-2-oxoethyl]-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8694845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).