5-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylbenzamide;hydrochloride

C20H24ClN3O4 — CID 120617392

IUPAC5-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylbenzamide;hydrochloride
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc(N)ccc1C.Cl
InChIInChI=1S/C20H23N3O4.ClH/c1-3-23(20(25)16-10-14(21)5-4-13(16)2)12-19(24)22-15-6-7-17-18(11-15)27-9-8-26-17;/h4-7,10-11H,3,8-9,12,21H2,1-2H3,(H,22,24);1H
InChIKeyVXRWYSJOGRITFD-UHFFFAOYSA-N
MW405.88 g/mol
LogP2.87
Rot. Bonds5

About 5-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylbenzamide;hydrochloride

5-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylbenzamide;hydrochloride (PubChem CID 120617392) has the molecular formula C20H24ClN3O4 and a molecular weight of 405.88 g/mol. Its IUPAC name is 5-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name5-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylbenzamide;hydrochloride
PubChem CID120617392
Molecular FormulaC20H24ClN3O4
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Name5-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylbenzamide;hydrochloride
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc(N)ccc1C.Cl
InChIInChI=1S/C20H23N3O4.ClH/c1-3-23(20(25)16-10-14(21)5-4-13(16)2)12-19(24)22-15-6-7-17-18(11-15)27-9-8-26-17;/h4-7,10-11H,3,8-9,12,21H2,1-2H3,(H,22,24);1H
InChIKeyVXRWYSJOGRITFD-UHFFFAOYSA-N
XLogP2.87
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(cyclopropylsulfamoyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylbenzamide
CID 43053115
2-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 4786420
2,5-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylthiophene-3-carboxamide
CID 27833583
4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide;hydrochloride
CID 119267292
5-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-ethyl-2-methylbenzamide
CID 120636103
4-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-fluorobenzamide
CID 27833658
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,5-difluorobenzamide
CID 27833437
1-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylcyclopropane-1-carboxamide;hydrochloride
CID 119682005
3,5-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 27833523
methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate
CID 27833410
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide
CID 27833473
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
CID 55755078

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylbenzamide;hydrochloride?
The IUPAC name of 5-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylbenzamide;hydrochloride (CID 120617392) is 5-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylbenzamide;hydrochloride.
What is the SMILES notation for 5-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylbenzamide;hydrochloride?
The canonical SMILES for 5-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylbenzamide;hydrochloride is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc(N)ccc1C.Cl.
What is the InChIKey of 5-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylbenzamide;hydrochloride?
The InChIKey is VXRWYSJOGRITFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4.ClH/c1-3-23(20(25)16-10-14(21)5-4-13(16)2)12-19(24)22-15-6-7-17-18(11-15)27-9-8-26-17;/h4-7,10-11H,3,8-9,12,21H2,1-2H3,(H,22,24);1H.
What are the key properties of 5-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylbenzamide;hydrochloride?
5-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylbenzamide;hydrochloride has a molecular weight of 405.88 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylbenzamide;hydrochloride is sourced from PubChem (CID 120617392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).