N-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide

C19H17BrCl2N2O4 — CID 60552646

IUPACN-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide
SMILESCC(NC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C19H17BrCl2N2O4/c1-10(12-7-16-17(8-13(12)20)28-5-4-27-16)24-18(25)9-23-19(26)11-2-3-14(21)15(22)6-11/h2-3,6-8,10H,4-5,9H2,1H3,(H,23,26)(H,24,25)
InChIKeyHWHQKNKLJBFZBE-UHFFFAOYSA-N
MW488.17 g/mol
LogP4.13
Rot. Bonds5

About N-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide

N-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide (PubChem CID 60552646) has the molecular formula C19H17BrCl2N2O4 and a molecular weight of 488.17 g/mol. Its IUPAC name is N-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide
PubChem CID60552646
Molecular FormulaC19H17BrCl2N2O4
Molecular Weight488.17 g/mol
Exact Mass485.97
IUPAC NameN-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide
SMILESCC(NC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C19H17BrCl2N2O4/c1-10(12-7-16-17(8-13(12)20)28-5-4-27-16)24-18(25)9-23-19(26)11-2-3-14(21)15(22)6-11/h2-3,6-8,10H,4-5,9H2,1H3,(H,23,26)(H,24,25)
InChIKeyHWHQKNKLJBFZBE-UHFFFAOYSA-N
XLogP4.13
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.17
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-4-phenylbenzamide
CID 55946374
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-bromophenyl)-4-oxobutanamide
CID 55945863
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 1008392
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 51120819
N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]propanamide
CID 4280356
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 55360682
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-oxo-4-phenylbutanamide
CID 55946252
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide
CID 1008402
3,4-dichloro-N-[2-(3-methylbutylamino)-2-oxoethyl]benzamide
CID 27556673
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-propan-2-ylsulfonylbenzamide
CID 55889063
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethoxybenzamide
CID 55889703
3,4-dichloro-N-[2-[2-(methylamino)propylamino]-2-oxoethyl]benzamide;hydrochloride
CID 120828973

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide (CID 60552646) is N-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide is CC(NC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide?
The InChIKey is HWHQKNKLJBFZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrCl2N2O4/c1-10(12-7-16-17(8-13(12)20)28-5-4-27-16)24-18(25)9-23-19(26)11-2-3-14(21)15(22)6-11/h2-3,6-8,10H,4-5,9H2,1H3,(H,23,26)(H,24,25).
What are the key properties of N-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide?
N-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide has a molecular weight of 488.17 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 60552646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).