(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide

C16H14BrNO4 — CID 7477288

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide
SMILESC[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14BrNO4/c1-10(22-13-5-2-11(17)3-6-13)16(19)18-12-4-7-14-15(8-12)21-9-20-14/h2-8,10H,9H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyINZOAIWAGSFFER-JTQLQIEISA-N
MW364.20 g/mol
LogP3.58
Rot. Bonds4

About (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide (PubChem CID 7477288) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide
PubChem CID7477288
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide
SMILESC[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14BrNO4/c1-10(22-13-5-2-11(17)3-6-13)16(19)18-12-4-7-14-15(8-12)21-9-20-14/h2-8,10H,9H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyINZOAIWAGSFFER-JTQLQIEISA-N
XLogP3.58
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17475615
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-fluorophenoxy)propanamide
CID 7500220
(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-cyanophenyl)phenoxy]propanamide
CID 7670550
2-(1,3-benzodioxol-5-yloxy)-N-(3,4-dichlorophenyl)propanamide
CID 45147837
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]urea
CID 27519395
1-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-(4-methylphenoxy)propanoyl]amino]urea
CID 27519394
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenoxy)propanamide
CID 7894309
(2R)-N-(1,3-benzodioxol-5-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propanamide
CID 7908176
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(4-bromophenoxy)propanamide
CID 3678892
butyl 4-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]oxybenzoate
CID 7984447
N-(1,3-benzodioxol-5-yl)-2-(3-ethylphenoxy)propanamide
CID 53266903

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide (CID 7477288) is (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide is C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide?
The InChIKey is INZOAIWAGSFFER-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-10(22-13-5-2-11(17)3-6-13)16(19)18-12-4-7-14-15(8-12)21-9-20-14/h2-8,10H,9H2,1H3,(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide has a molecular weight of 364.20 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide is sourced from PubChem (CID 7477288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).