(2S)-N-benzyl-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylpropanamide

C19H20BrNO4 — CID 7643030

IUPAC(2S)-N-benzyl-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylpropanamide
SMILESCOc1cc(Br)c(C=O)cc1O[C@@H](C)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C19H20BrNO4/c1-13(19(23)21(2)11-14-7-5-4-6-8-14)25-18-9-15(12-22)16(20)10-17(18)24-3/h4-10,12-13H,11H2,1-3H3/t13-/m0/s1
InChIKeyWLGAKBIDSYFMBN-ZDUSSCGKSA-N
MW406.28 g/mol
LogP3.70
Rot. Bonds7

About (2S)-N-benzyl-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylpropanamide

(2S)-N-benzyl-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylpropanamide (PubChem CID 7643030) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is (2S)-N-benzyl-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylpropanamide
PubChem CID7643030
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Name(2S)-N-benzyl-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylpropanamide
SMILESCOc1cc(Br)c(C=O)cc1O[C@@H](C)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C19H20BrNO4/c1-13(19(23)21(2)11-14-7-5-4-6-8-14)25-18-9-15(12-22)16(20)10-17(18)24-3/h4-10,12-13H,11H2,1-3H3/t13-/m0/s1
InChIKeyWLGAKBIDSYFMBN-ZDUSSCGKSA-N
XLogP3.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methyl-N-phenylpropanamide
CID 7568794
methyl (2R)-2-(5-bromo-4-formyl-2-methoxyphenoxy)propanoate
CID 42573582
N-benzyl-2-(2-ethylphenoxy)-N-methylpropanamide
CID 132760201
N-benzyl-2-methoxy-N-methylpropanamide
CID 112685507
(2S)-N-benzyl-2-(6-bromonaphthalen-2-yl)oxy-N-methylpropanamide
CID 7786732
(2R)-N-benzyl-2-(2,3-dimethylphenoxy)-N-methylpropanamide
CID 28631292
N-benzyl-2-(4-chloro-2-methylphenoxy)-N-methylpropanamide
CID 112787380
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 7726336
(2S)-N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-methylpropanamide
CID 7695065
(2S)-N,N-dibenzyl-2-(2-methoxyphenoxy)propanamide
CID 40742883
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-[(2S)-2-phenylpropyl]acetamide
CID 7568704
(2S)-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-(2,4-dimethylphenyl)propanamide
CID 8555502

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylpropanamide?
The IUPAC name of (2S)-N-benzyl-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylpropanamide (CID 7643030) is (2S)-N-benzyl-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylpropanamide.
What is the SMILES notation for (2S)-N-benzyl-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylpropanamide?
The canonical SMILES for (2S)-N-benzyl-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylpropanamide is COc1cc(Br)c(C=O)cc1O[C@@H](C)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylpropanamide?
The InChIKey is WLGAKBIDSYFMBN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-13(19(23)21(2)11-14-7-5-4-6-8-14)25-18-9-15(12-22)16(20)10-17(18)24-3/h4-10,12-13H,11H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylpropanamide?
(2S)-N-benzyl-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylpropanamide has a molecular weight of 406.28 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylpropanamide is sourced from PubChem (CID 7643030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).