4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylbenzamide

C21H26BrNO3 — CID 7318127

IUPAC4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylbenzamide
SMILESCN(C[C@H](O)COc1ccc(C(C)(C)C)cc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H26BrNO3/c1-21(2,3)16-7-11-19(12-8-16)26-14-18(24)13-23(4)20(25)15-5-9-17(22)10-6-15/h5-12,18,24H,13-14H2,1-4H3/t18-/m0/s1
InChIKeyBEOQRPMDQXUHMA-SFHVURJKSA-N
MW420.35 g/mol
LogP4.26
Rot. Bonds6

About 4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylbenzamide

4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylbenzamide (PubChem CID 7318127) has the molecular formula C21H26BrNO3 and a molecular weight of 420.35 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylbenzamide
PubChem CID7318127
Molecular FormulaC21H26BrNO3
Molecular Weight420.35 g/mol
Exact Mass419.11
IUPAC Name4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylbenzamide
SMILESCN(C[C@H](O)COc1ccc(C(C)(C)C)cc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H26BrNO3/c1-21(2,3)16-7-11-19(12-8-16)26-14-18(24)13-23(4)20(25)15-5-9-17(22)10-6-15/h5-12,18,24H,13-14H2,1-4H3/t18-/m0/s1
InChIKeyBEOQRPMDQXUHMA-SFHVURJKSA-N
XLogP4.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methylbenzamide
CID 3737830
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide
CID 7324318
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 7318104
4-bromo-N-[(2S)-2-hydroxypropyl]-N-methylbenzamide
CID 146272515
N-(2-hydroxypropyl)-N-methyl-4-(2-methylpropoxy)benzamide
CID 55061119
1-(4-tert-butylphenoxy)-3-(diethylamino)propan-2-ol
CID 2843556
6-bromo-N-(2-hydroxy-3-methoxypropyl)-N-methylnaphthalene-2-carboxamide
CID 115283349
methyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate
CID 125470030
(2R)-1-(4-bromophenoxy)-3-(diethylamino)propan-2-ol
CID 26961688
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxybenzamide
CID 7276796
4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]benzenesulfonamide
CID 1300823
1-(4-bromophenoxy)-3-[2-hydroxypropyl(propan-2-yl)amino]propan-2-ol
CID 111107978

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylbenzamide?
The IUPAC name of 4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylbenzamide (CID 7318127) is 4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylbenzamide?
The canonical SMILES for 4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylbenzamide is CN(C[C@H](O)COc1ccc(C(C)(C)C)cc1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylbenzamide?
The InChIKey is BEOQRPMDQXUHMA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26BrNO3/c1-21(2,3)16-7-11-19(12-8-16)26-14-18(24)13-23(4)20(25)15-5-9-17(22)10-6-15/h5-12,18,24H,13-14H2,1-4H3/t18-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylbenzamide?
4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylbenzamide has a molecular weight of 420.35 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylbenzamide is sourced from PubChem (CID 7318127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).