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

C19H20BrNO4 — CID 55889703

IUPACN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(C)c2cc3c(cc2Br)OCCO3)c1
InChIInChI=1S/C19H20BrNO4/c1-3-23-14-6-4-5-13(9-14)19(22)21-12(2)15-10-17-18(11-16(15)20)25-8-7-24-17/h4-6,9-12H,3,7-8H2,1-2H3,(H,21,22)
InChIKeyVHALFSXGHFJPMS-UHFFFAOYSA-N
MW406.28 g/mol
LogP4.11
Rot. Bonds5

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

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethoxybenzamide (PubChem CID 55889703) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethoxybenzamide
PubChem CID55889703
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(C)c2cc3c(cc2Br)OCCO3)c1
InChIInChI=1S/C19H20BrNO4/c1-3-23-14-6-4-5-13(9-14)19(22)21-12(2)15-10-17-18(11-16(15)20)25-8-7-24-17/h4-6,9-12H,3,7-8H2,1-2H3,(H,21,22)
InChIKeyVHALFSXGHFJPMS-UHFFFAOYSA-N
XLogP4.11
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 1008392
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide
CID 1008402
N-[(1S)-1-(2-bromo-4,5-diethoxyphenyl)ethyl]-3-methoxybenzamide
CID 1008434
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]-4-methoxybenzamide
CID 3624725
3-ethoxy-N-[(2S,3R)-3-methylpentan-2-yl]benzamide
CID 91023998
3-ethoxy-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 40637184
3-ethoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 1252585
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methoxybenzamide
CID 18155824
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-propan-2-ylsulfonylbenzamide
CID 55889063
3-[(3-ethoxybenzoyl)amino]butanoic acid
CID 119221439
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-methoxybenzamide
CID 33300897

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethoxybenzamide?
The IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethoxybenzamide (CID 55889703) is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethoxybenzamide.
What is the SMILES notation for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethoxybenzamide?
The canonical SMILES for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethoxybenzamide is CCOc1cccc(C(=O)NC(C)c2cc3c(cc2Br)OCCO3)c1.
What is the InChIKey of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethoxybenzamide?
The InChIKey is VHALFSXGHFJPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-3-23-14-6-4-5-13(9-14)19(22)21-12(2)15-10-17-18(11-16(15)20)25-8-7-24-17/h4-6,9-12H,3,7-8H2,1-2H3,(H,21,22).
What are the key properties of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethoxybenzamide?
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethoxybenzamide has a molecular weight of 406.28 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethoxybenzamide is sourced from PubChem (CID 55889703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).