[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C18H30N3O4+ — CID 9049865

About [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 9049865) has the molecular formula C18H30N3O4+ and a molecular weight of 352.46 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

• Compound Name: [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
• PubChem CID: 9049865
• Molecular Formula: C18H30N3O4+
• Molecular Weight: 352.46 g/mol
• Exact Mass: 352.22
• IUPAC Name: [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
• SMILES: CCOc1ccc(NC(=O)C[NH+](C)CC(=O)NC(C)C)cc1OCC
• InChI: InChI=1S/C18H29N3O4/c1-6-24-15-9-8-14(10-16(15)25-7-2)20-18(23)12-21(5)11-17(22)19-13(3)4/h8-10,13H,6-7,11-12H2,1-5H3,(H,19,22)(H,20,23)/p+1
• InChIKey: ISHUGZJKWIZZCW-UHFFFAOYSA-O
• XLogP: 0.46
• TPSA: 81.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.46
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?

The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 9049865) is [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?

The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is CCOc1ccc(NC(=O)C[NH+](C)CC(=O)NC(C)C)cc1OCC.

What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?

The InChIKey is ISHUGZJKWIZZCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H29N3O4/c1-6-24-15-9-8-14(10-16(15)25-7-2)20-18(23)12-21(5)11-17(22)19-13(3)4/h8-10,13H,6-7,11-12H2,1-5H3,(H,19,22)(H,20,23)/p+1.

What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?

[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 352.46 g/mol, XLogP of 0.46, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 9049865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).