5-bromo-N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride

C14H20BrClN2O3 — CID 120651714

IUPAC5-bromo-N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
SMILESCCN[C@H](C)CNC(=O)c1cc(Br)c2c(c1)OCCO2.Cl
InChIInChI=1S/C14H19BrN2O3.ClH/c1-3-16-9(2)8-17-14(18)10-6-11(15)13-12(7-10)19-4-5-20-13;/h6-7,9,16H,3-5,8H2,1-2H3,(H,17,18);1H/t9-;/m1./s1
InChIKeyHHGHUEZRBPNZRU-SBSPUUFOSA-N
MW379.68 g/mol
LogP2.37
Rot. Bonds5

About 5-bromo-N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride

5-bromo-N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride (PubChem CID 120651714) has the molecular formula C14H20BrClN2O3 and a molecular weight of 379.68 g/mol. Its IUPAC name is 5-bromo-N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-bromo-N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
PubChem CID120651714
Molecular FormulaC14H20BrClN2O3
Molecular Weight379.68 g/mol
Exact Mass378.03
IUPAC Name5-bromo-N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
SMILESCCN[C@H](C)CNC(=O)c1cc(Br)c2c(c1)OCCO2.Cl
InChIInChI=1S/C14H19BrN2O3.ClH/c1-3-16-9(2)8-17-14(18)10-6-11(15)13-12(7-10)19-4-5-20-13;/h6-7,9,16H,3-5,8H2,1-2H3,(H,17,18);1H/t9-;/m1./s1
InChIKeyHHGHUEZRBPNZRU-SBSPUUFOSA-N
XLogP2.37
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.68
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 120651895
5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56800587
N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 120504650
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119244146
3-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 119249707
N-[(2R)-2-(ethylamino)propyl]-1,3-benzodioxole-5-carboxamide
CID 120651877
5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119460175
2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid
CID 119188311
3,5-dichloro-N-[(2R)-2-(ethylamino)propyl]benzamide;hydrochloride
CID 120654646
5-bromo-N-[(2R)-2-(ethylamino)propyl]-6-oxo-1H-pyridine-3-carboxamide
CID 120654785
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 131177273
5-bromo-N-[(2R)-2-(ethylamino)propyl]pyridine-3-carboxamide;dihydrochloride
CID 120653060

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride?
The IUPAC name of 5-bromo-N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride (CID 120651714) is 5-bromo-N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride.
What is the SMILES notation for 5-bromo-N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride?
The canonical SMILES for 5-bromo-N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride is CCN[C@H](C)CNC(=O)c1cc(Br)c2c(c1)OCCO2.Cl.
What is the InChIKey of 5-bromo-N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride?
The InChIKey is HHGHUEZRBPNZRU-SBSPUUFOSA-N. The full InChI is InChI=1S/C14H19BrN2O3.ClH/c1-3-16-9(2)8-17-14(18)10-6-11(15)13-12(7-10)19-4-5-20-13;/h6-7,9,16H,3-5,8H2,1-2H3,(H,17,18);1H/t9-;/m1./s1.
What are the key properties of 5-bromo-N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride?
5-bromo-N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride has a molecular weight of 379.68 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride is sourced from PubChem (CID 120651714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).