3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-ethylpropanamide

C22H22N4O5 — CID 53129204

About 3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-ethylpropanamide

3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-ethylpropanamide (PubChem CID 53129204) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-ethylpropanamide.

Molecular Properties

• Compound Name: 3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-ethylpropanamide
• PubChem CID: 53129204
• Molecular Formula: C22H22N4O5
• Molecular Weight: 422.44 g/mol
• Exact Mass: 422.16
• IUPAC Name: 3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-ethylpropanamide
• SMILES: CCNC(=O)CCc1nc2ccccc2n(CC(=O)Nc2ccc3c(c2)OCO3)c1=O
• InChI: InChI=1S/C22H22N4O5/c1-2-23-20(27)10-8-16-22(29)26(17-6-4-3-5-15(17)25-16)12-21(28)24-14-7-9-18-19(11-14)31-13-30-18/h3-7,9,11H,2,8,10,12-13H2,1H3,(H,23,27)(H,24,28)
• InChIKey: MRARXGMKFVTXPV-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.44
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-ethylpropanamide?

The IUPAC name of 3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-ethylpropanamide (CID 53129204) is 3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-ethylpropanamide.

What is the SMILES notation for 3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-ethylpropanamide?

The canonical SMILES for 3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-ethylpropanamide is CCNC(=O)CCc1nc2ccccc2n(CC(=O)Nc2ccc3c(c2)OCO3)c1=O.

What is the InChIKey of 3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-ethylpropanamide?

The InChIKey is MRARXGMKFVTXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-2-23-20(27)10-8-16-22(29)26(17-6-4-3-5-15(17)25-16)12-21(28)24-14-7-9-18-19(11-14)31-13-30-18/h3-7,9,11H,2,8,10,12-13H2,1H3,(H,23,27)(H,24,28).

What are the key properties of 3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-ethylpropanamide?

3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-ethylpropanamide has a molecular weight of 422.44 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-ethylpropanamide is sourced from PubChem (CID 53129204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).