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

C20H24ClN3O4 — CID 119267292

IUPAC4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide;hydrochloride
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(CN)cc1.Cl
InChIInChI=1S/C20H23N3O4.ClH/c1-2-23(20(25)15-5-3-14(12-21)4-6-15)13-19(24)22-16-7-8-17-18(11-16)27-10-9-26-17;/h3-8,11H,2,9-10,12-13,21H2,1H3,(H,22,24);1H
InChIKeyLBTJCWWGJQZQBI-UHFFFAOYSA-N
MW405.88 g/mol
LogP2.44
Rot. Bonds6

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

4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide;hydrochloride (PubChem CID 119267292) has the molecular formula C20H24ClN3O4 and a molecular weight of 405.88 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide;hydrochloride
PubChem CID119267292
Molecular FormulaC20H24ClN3O4
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Name4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide;hydrochloride
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(CN)cc1.Cl
InChIInChI=1S/C20H23N3O4.ClH/c1-2-23(20(25)15-5-3-14(12-21)4-6-15)13-19(24)22-16-7-8-17-18(11-16)27-10-9-26-17;/h3-8,11H,2,9-10,12-13,21H2,1H3,(H,22,24);1H
InChIKeyLBTJCWWGJQZQBI-UHFFFAOYSA-N
XLogP2.44
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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]-N-ethyl-3,5-difluorobenzamide
CID 27833437
3,5-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 27833523
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide
CID 27833473
3-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 51158448
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-4-oxochromene-7-carboxamide
CID 166232496
5-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylbenzamide;hydrochloride
CID 120617392
1-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylcyclopropane-1-carboxamide;hydrochloride
CID 119682005
6-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]pyridine-2-carboxylic acid
CID 119179461
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylpentanamide
CID 119682062
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

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide;hydrochloride (CID 119267292) is 4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide;hydrochloride is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc(CN)cc1.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide;hydrochloride?
The InChIKey is LBTJCWWGJQZQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4.ClH/c1-2-23(20(25)15-5-3-14(12-21)4-6-15)13-19(24)22-16-7-8-17-18(11-16)27-10-9-26-17;/h3-8,11H,2,9-10,12-13,21H2,1H3,(H,22,24);1H.
What are the key properties of 4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide;hydrochloride?
4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide;hydrochloride has a molecular weight of 405.88 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide;hydrochloride is sourced from PubChem (CID 119267292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).