(3R)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H21ClN2O4 — CID 7761065

About (3R)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7761065) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is (3R)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 7761065
• Molecular Formula: C20H21ClN2O4
• Molecular Weight: 388.85 g/mol
• Exact Mass: 388.12
• IUPAC Name: (3R)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C20H21ClN2O4/c1-3-23(11-19(24)22-15-10-14(21)9-8-13(15)2)20(25)18-12-26-16-6-4-5-7-17(16)27-18/h4-10,18H,3,11-12H2,1-2H3,(H,22,24)/t18-/m1/s1
• InChIKey: AIHVZSAEENSURF-GOSISDBHSA-N
• XLogP: 3.28
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.85
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3R)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7761065) is (3R)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3R)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3R)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)[C@H]1COc2ccccc2O1.

What is the InChIKey of (3R)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is AIHVZSAEENSURF-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-3-23(11-19(24)22-15-10-14(21)9-8-13(15)2)20(25)18-12-26-16-6-4-5-7-17(16)27-18/h4-10,18H,3,11-12H2,1-2H3,(H,22,24)/t18-/m1/s1.

What are the key properties of (3R)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3R)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 388.85 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7761065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).