(2S,3R)-N-[(3-bromophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H16BrNO3 — CID 94042033

IUPAC(2S,3R)-N-[(3-bromophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCc1cccc(Br)c1
InChIInChI=1S/C17H16BrNO3/c1-11-16(22-15-8-3-2-7-14(15)21-11)17(20)19-10-12-5-4-6-13(18)9-12/h2-9,11,16H,10H2,1H3,(H,19,20)/t11-,16+/m0/s1
InChIKeyAAZXPYHGXVXLEE-MEDUHNTESA-N
MW362.22 g/mol
LogP3.29
Rot. Bonds3

About (2S,3R)-N-[(3-bromophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2S,3R)-N-[(3-bromophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 94042033) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is (2S,3R)-N-[(3-bromophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[(3-bromophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID94042033
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name(2S,3R)-N-[(3-bromophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCc1cccc(Br)c1
InChIInChI=1S/C17H16BrNO3/c1-11-16(22-15-8-3-2-7-14(15)21-11)17(20)19-10-12-5-4-6-13(18)9-12/h2-9,11,16H,10H2,1H3,(H,19,20)/t11-,16+/m0/s1
InChIKeyAAZXPYHGXVXLEE-MEDUHNTESA-N
XLogP3.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55660886
(2S,3S)-2-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 36758529
(2S,3R)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52533653
2-benzyl-3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]propanoic acid
CID 119234028
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46698211
(2R,3R)-N-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52535053
(2R,3R)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 37485074
(2S,3S)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 37485077
(2R,3S)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 37485075
3-[(3-bromophenyl)methyl]-1-ethyl-1-methylurea
CID 78917448
N-[(3-bromophenyl)methyl]cyclopent-3-ene-1-carboxamide
CID 64767366
(2S,3S)-2-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41291682

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(3-bromophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3R)-N-[(3-bromophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 94042033) is (2S,3R)-N-[(3-bromophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3R)-N-[(3-bromophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3R)-N-[(3-bromophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCc1cccc(Br)c1.
What is the InChIKey of (2S,3R)-N-[(3-bromophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is AAZXPYHGXVXLEE-MEDUHNTESA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-11-16(22-15-8-3-2-7-14(15)21-11)17(20)19-10-12-5-4-6-13(18)9-12/h2-9,11,16H,10H2,1H3,(H,19,20)/t11-,16+/m0/s1.
What are the key properties of (2S,3R)-N-[(3-bromophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3R)-N-[(3-bromophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 362.22 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(3-bromophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 94042033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).