N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-(3-oxo-3-piperazin-1-ylpropyl)amino]acetamide;hydrochloride

C19H29ClN4O4 — CID 120980364

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-(3-oxo-3-piperazin-1-ylpropyl)amino]acetamide;hydrochloride
SMILESCCN(CCC(=O)N1CCNCC1)CC(=O)Nc1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C19H28N4O4.ClH/c1-2-22(8-5-19(25)23-9-6-20-7-10-23)14-18(24)21-15-3-4-16-17(13-15)27-12-11-26-16;/h3-4,13,20H,2,5-12,14H2,1H3,(H,21,24);1H
InChIKeyXEDKGRZULIOXJR-UHFFFAOYSA-N
MW412.92 g/mol
LogP0.96
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-(3-oxo-3-piperazin-1-ylpropyl)amino]acetamide;hydrochloride

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-(3-oxo-3-piperazin-1-ylpropyl)amino]acetamide;hydrochloride (PubChem CID 120980364) has the molecular formula C19H29ClN4O4 and a molecular weight of 412.92 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-(3-oxo-3-piperazin-1-ylpropyl)amino]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-(3-oxo-3-piperazin-1-ylpropyl)amino]acetamide;hydrochloride
PubChem CID120980364
Molecular FormulaC19H29ClN4O4
Molecular Weight412.92 g/mol
Exact Mass412.19
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-(3-oxo-3-piperazin-1-ylpropyl)amino]acetamide;hydrochloride
SMILESCCN(CCC(=O)N1CCNCC1)CC(=O)Nc1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C19H28N4O4.ClH/c1-2-22(8-5-19(25)23-9-6-20-7-10-23)14-18(24)21-15-3-4-16-17(13-15)27-12-11-26-16;/h3-4,13,20H,2,5-12,14H2,1H3,(H,21,24);1H
InChIKeyXEDKGRZULIOXJR-UHFFFAOYSA-N
XLogP0.96
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-difluorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]propanamide
CID 55482212
2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9030490
N-(4-chlorophenyl)-2-[(3-oxo-3-piperazin-1-ylpropyl)-propylamino]acetamide;hydrochloride
CID 120981664
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 8907377
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 9030186
2-[methyl-(3-oxo-3-piperazin-1-ylpropyl)amino]-N-(4-methylphenyl)acetamide;hydrochloride
CID 120980303
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]amino]acetamide
CID 24508656
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942469
N-benzyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]acetamide
CID 9030573
N-(3-fluorophenyl)-2-[methyl-(3-oxo-3-piperazin-1-ylpropyl)amino]acetamide
CID 120980407
2-[[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7986998
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108942842

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-(3-oxo-3-piperazin-1-ylpropyl)amino]acetamide;hydrochloride?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-(3-oxo-3-piperazin-1-ylpropyl)amino]acetamide;hydrochloride (CID 120980364) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-(3-oxo-3-piperazin-1-ylpropyl)amino]acetamide;hydrochloride.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-(3-oxo-3-piperazin-1-ylpropyl)amino]acetamide;hydrochloride?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-(3-oxo-3-piperazin-1-ylpropyl)amino]acetamide;hydrochloride is CCN(CCC(=O)N1CCNCC1)CC(=O)Nc1ccc2c(c1)OCCO2.Cl.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-(3-oxo-3-piperazin-1-ylpropyl)amino]acetamide;hydrochloride?
The InChIKey is XEDKGRZULIOXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4.ClH/c1-2-22(8-5-19(25)23-9-6-20-7-10-23)14-18(24)21-15-3-4-16-17(13-15)27-12-11-26-16;/h3-4,13,20H,2,5-12,14H2,1H3,(H,21,24);1H.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-(3-oxo-3-piperazin-1-ylpropyl)amino]acetamide;hydrochloride?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-(3-oxo-3-piperazin-1-ylpropyl)amino]acetamide;hydrochloride has a molecular weight of 412.92 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-(3-oxo-3-piperazin-1-ylpropyl)amino]acetamide;hydrochloride is sourced from PubChem (CID 120980364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).