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

C17H16BrNO3 — CID 6552812

IUPAC4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
SMILESC[C@H](NC(=O)c1ccc(Br)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16BrNO3/c1-11(19-17(20)12-2-5-14(18)6-3-12)13-4-7-15-16(10-13)22-9-8-21-15/h2-7,10-11H,8-9H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyYSDQBEQIDBIIFP-NSHDSACASA-N
MW362.22 g/mol
LogP3.71
Rot. Bonds3

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

4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide (PubChem CID 6552812) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is 4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
PubChem CID6552812
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
SMILESC[C@H](NC(=O)c1ccc(Br)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16BrNO3/c1-11(19-17(20)12-2-5-14(18)6-3-12)13-4-7-15-16(10-13)22-9-8-21-15/h2-7,10-11H,8-9H2,1H3,(H,19,20)/t11-/m0/s1
InChIKeyYSDQBEQIDBIIFP-NSHDSACASA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-iodobenzamide
CID 27839938
4-acetamido-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 27839947
4-cyano-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 51177603
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 55360682
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-prop-2-enoxybenzamide
CID 133230488
3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 94070209
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-9-oxofluorene-2-carboxamide
CID 16613066
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 39496191
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(dimethylamino)benzamide
CID 51177608
4,5-dibromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide
CID 55360616
4-(difluoromethylsulfanyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide
CID 55580358

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide?
The IUPAC name of 4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide (CID 6552812) is 4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide is C[C@H](NC(=O)c1ccc(Br)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide?
The InChIKey is YSDQBEQIDBIIFP-NSHDSACASA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-11(19-17(20)12-2-5-14(18)6-3-12)13-4-7-15-16(10-13)22-9-8-21-15/h2-7,10-11H,8-9H2,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide?
4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide has a molecular weight of 362.22 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide is sourced from PubChem (CID 6552812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).