[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium

C22H30N3O4+ — CID 8683732

About [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium

[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium (PubChem CID 8683732) has the molecular formula C22H30N3O4+ and a molecular weight of 400.50 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium.

Molecular Properties

• Compound Name: [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
• PubChem CID: 8683732
• Molecular Formula: C22H30N3O4+
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.22
• IUPAC Name: [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
• SMILES: CCNC(=O)C[NH+](CC)CC(=O)c1cc(C)n(Cc2ccc3c(c2)OCO3)c1C
• InChI: InChI=1S/C22H29N3O4/c1-5-23-22(27)13-24(6-2)12-19(26)18-9-15(3)25(16(18)4)11-17-7-8-20-21(10-17)29-14-28-20/h7-10H,5-6,11-14H2,1-4H3,(H,23,27)/p+1
• InChIKey: AVUHTPVBBDIDNI-UHFFFAOYSA-O
• XLogP: 1.11
• TPSA: 74.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.50
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?

The IUPAC name of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium (CID 8683732) is [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium.

What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?

The canonical SMILES for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium is CCNC(=O)C[NH+](CC)CC(=O)c1cc(C)n(Cc2ccc3c(c2)OCO3)c1C.

What is the InChIKey of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?

The InChIKey is AVUHTPVBBDIDNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3O4/c1-5-23-22(27)13-24(6-2)12-19(26)18-9-15(3)25(16(18)4)11-17-7-8-20-21(10-17)29-14-28-20/h7-10H,5-6,11-14H2,1-4H3,(H,23,27)/p+1.

What are the key properties of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium?

[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium has a molecular weight of 400.50 g/mol, XLogP of 1.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-ethyl-[2-(ethylamino)-2-oxoethyl]azanium is sourced from PubChem (CID 8683732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).