N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide

C18H18BrNO4 — CID 1008402

IUPACN-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H](C)c2cc3c(cc2Br)OCCO3)cc1
InChIInChI=1S/C18H18BrNO4/c1-11(20-18(21)12-3-5-13(22-2)6-4-12)14-9-16-17(10-15(14)19)24-8-7-23-16/h3-6,9-11H,7-8H2,1-2H3,(H,20,21)/t11-/m1/s1
InChIKeyZFMQMDSKYMXXIZ-LLVKDONJSA-N
MW392.25 g/mol
LogP3.72
Rot. Bonds4

About N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide

N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide (PubChem CID 1008402) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide
PubChem CID1008402
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC NameN-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H](C)c2cc3c(cc2Br)OCCO3)cc1
InChIInChI=1S/C18H18BrNO4/c1-11(20-18(21)12-3-5-13(22-2)6-4-12)14-9-16-17(10-15(14)19)24-8-7-23-16/h3-6,9-11H,7-8H2,1-2H3,(H,20,21)/t11-/m1/s1
InChIKeyZFMQMDSKYMXXIZ-LLVKDONJSA-N
XLogP3.72
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-4-methoxybenzamide
CID 3624725
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 1008392
N-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-methoxybenzamide
CID 1008408
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 51120819
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]-4-(oxolan-2-ylmethoxy)benzamide
CID 55861969
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethoxybenzamide
CID 55889703
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25237075
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methoxy-5-nitrobenzamide
CID 55862096
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,4-difluorobenzamide
CID 55862354
N-[2-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-4-phenylbenzamide
CID 55946374
(2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide
CID 119297717

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide?
The IUPAC name of N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide (CID 1008402) is N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@H](C)c2cc3c(cc2Br)OCCO3)cc1.
What is the InChIKey of N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide?
The InChIKey is ZFMQMDSKYMXXIZ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-11(20-18(21)12-3-5-13(22-2)6-4-12)14-9-16-17(10-15(14)19)24-8-7-23-16/h3-6,9-11H,7-8H2,1-2H3,(H,20,21)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide?
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide has a molecular weight of 392.25 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide is sourced from PubChem (CID 1008402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).