5-bromo-N-[(2S)-2-cyanopropyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C14H15BrN2O3 — CID 94797685

IUPAC5-bromo-N-[(2S)-2-cyanopropyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCC(C#N)CN(C)C(=O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H15BrN2O3/c1-9(7-16)8-17(2)14(18)10-5-11(15)13-12(6-10)19-3-4-20-13/h5-6,9H,3-4,8H2,1-2H3
InChIKeyQQPREINQQFCUGB-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.45
Rot. Bonds3

About 5-bromo-N-[(2S)-2-cyanopropyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-bromo-N-[(2S)-2-cyanopropyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 94797685) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 5-bromo-N-[(2S)-2-cyanopropyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2S)-2-cyanopropyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID94797685
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name5-bromo-N-[(2S)-2-cyanopropyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCC(C#N)CN(C)C(=O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H15BrN2O3/c1-9(7-16)8-17(2)14(18)10-5-11(15)13-12(6-10)19-3-4-20-13/h5-6,9H,3-4,8H2,1-2H3
InChIKeyQQPREINQQFCUGB-UHFFFAOYSA-N
XLogP2.45
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide
CID 79467465
2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-methylamino]-2-methylpropanoic acid
CID 119200348
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 131177273
N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 120504650
N-(2-cyanopropyl)-N-methylnaphthalene-2-carboxamide
CID 47205391
5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56800587
4-(bromomethyl)-N-(2-cyanopropyl)-N-methylbenzamide
CID 102851359
2-bromo-N-(2-cyanopropyl)-N-methylbenzamide
CID 55021092
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentane-1,4-dione
CID 43608307
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119244146
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414504
5-bromo-N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 120651714

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2S)-2-cyanopropyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-bromo-N-[(2S)-2-cyanopropyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 94797685) is 5-bromo-N-[(2S)-2-cyanopropyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2S)-2-cyanopropyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-bromo-N-[(2S)-2-cyanopropyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CC(C#N)CN(C)C(=O)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 5-bromo-N-[(2S)-2-cyanopropyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is QQPREINQQFCUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-9(7-16)8-17(2)14(18)10-5-11(15)13-12(6-10)19-3-4-20-13/h5-6,9H,3-4,8H2,1-2H3.
What are the key properties of 5-bromo-N-[(2S)-2-cyanopropyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-bromo-N-[(2S)-2-cyanopropyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 339.19 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2S)-2-cyanopropyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 94797685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).