(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-formylphenoxy)propanamide

C18H16BrNO5 — CID 7820033

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-formylphenoxy)propanamide
SMILESC[C@H](Oc1ccc(Br)cc1C=O)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16BrNO5/c1-11(25-15-5-3-14(19)7-13(15)9-21)18(22)20-8-12-2-4-16-17(6-12)24-10-23-16/h2-7,9,11H,8,10H2,1H3,(H,20,22)/t11-/m0/s1
InChIKeyAOIQFRWKTKGASJ-NSHDSACASA-N
MW406.23 g/mol
LogP3.07
Rot. Bonds6

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-formylphenoxy)propanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-formylphenoxy)propanamide (PubChem CID 7820033) has the molecular formula C18H16BrNO5 and a molecular weight of 406.23 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-formylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-formylphenoxy)propanamide
PubChem CID7820033
Molecular FormulaC18H16BrNO5
Molecular Weight406.23 g/mol
Exact Mass405.02
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-formylphenoxy)propanamide
SMILESC[C@H](Oc1ccc(Br)cc1C=O)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16BrNO5/c1-11(25-15-5-3-14(19)7-13(15)9-21)18(22)20-8-12-2-4-16-17(6-12)24-10-23-16/h2-7,9,11H,8,10H2,1H3,(H,20,22)/t11-/m0/s1
InChIKeyAOIQFRWKTKGASJ-NSHDSACASA-N
XLogP3.07
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-formylphenoxy)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-formylphenoxy)propanamide
CID 7820035
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 17013697
(2R)-2-(4-bromo-2-formylphenoxy)-N-(cyclohexylmethyl)propanamide
CID 7820098
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide
CID 7858145
3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 45396767
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-2-(4-bromo-2-formylphenoxy)-N-methylpropanamide
CID 28834154
2-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxy-N-benzylbenzamide
CID 17430137
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide
CID 4615514
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3-bromophenyl)prop-2-enoate
CID 3896098
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propanoylphenoxy)propanamide
CID 8604764
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide
CID 1306650

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-formylphenoxy)propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-formylphenoxy)propanamide (CID 7820033) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-formylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-formylphenoxy)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-formylphenoxy)propanamide is C[C@H](Oc1ccc(Br)cc1C=O)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-formylphenoxy)propanamide?
The InChIKey is AOIQFRWKTKGASJ-NSHDSACASA-N. The full InChI is InChI=1S/C18H16BrNO5/c1-11(25-15-5-3-14(19)7-13(15)9-21)18(22)20-8-12-2-4-16-17(6-12)24-10-23-16/h2-7,9,11H,8,10H2,1H3,(H,20,22)/t11-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-formylphenoxy)propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-formylphenoxy)propanamide has a molecular weight of 406.23 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-formylphenoxy)propanamide is sourced from PubChem (CID 7820033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).