3-(2-aminophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide;hydrochloride

About 3-(2-aminophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide;hydrochloride

3-(2-aminophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide;hydrochloride (PubChem CID 120608076) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide;hydrochloride.

Molecular Properties

Compound Name	3-(2-aminophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide;hydrochloride
PubChem CID	120608076
Molecular Formula	C21H26ClN3O4
Molecular Weight	419.91 g/mol
Exact Mass	419.16
IUPAC Name	3-(2-aminophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide;hydrochloride
SMILES	CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CCc1ccccc1N.Cl
InChI	InChI=1S/C21H25N3O4.ClH/c1-2-24(21(26)10-7-15-5-3-4-6-17(15)22)14-20(25)23-16-8-9-18-19(13-16)28-12-11-27-18;/h3-6,8-9,13H,2,7,10-12,14,22H2,1H3,(H,23,25);1H
InChIKey	VDVKHIHGSHLSIZ-UHFFFAOYSA-N
XLogP	2.88
TPSA	93.89 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.91
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide;hydrochloride?

The IUPAC name of 3-(2-aminophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide;hydrochloride (CID 120608076) is 3-(2-aminophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide;hydrochloride.

What is the SMILES notation for 3-(2-aminophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide;hydrochloride?

The canonical SMILES for 3-(2-aminophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide;hydrochloride is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CCc1ccccc1N.Cl.

What is the InChIKey of 3-(2-aminophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide;hydrochloride?

The InChIKey is VDVKHIHGSHLSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4.ClH/c1-2-24(21(26)10-7-15-5-3-4-6-17(15)22)14-20(25)23-16-8-9-18-19(13-16)28-12-11-27-18;/h3-6,8-9,13H,2,7,10-12,14,22H2,1H3,(H,23,25);1H.

What are the key properties of 3-(2-aminophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide;hydrochloride?

3-(2-aminophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide;hydrochloride has a molecular weight of 419.91 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-aminophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide;hydrochloride is sourced from PubChem (CID 120608076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).