4-bromo-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methylbenzamide

C18H20BrNO4 — CID 3737830

IUPAC4-bromo-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methylbenzamide
SMILESCOc1ccc(OCC(O)CN(C)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H20BrNO4/c1-20(18(22)13-3-5-14(19)6-4-13)11-15(21)12-24-17-9-7-16(23-2)8-10-17/h3-10,15,21H,11-12H2,1-2H3
InChIKeyMSEWZXYUFWEVKN-UHFFFAOYSA-N
MW394.27 g/mol
LogP2.97
Rot. Bonds7

About 4-bromo-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methylbenzamide

4-bromo-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methylbenzamide (PubChem CID 3737830) has the molecular formula C18H20BrNO4 and a molecular weight of 394.27 g/mol. Its IUPAC name is 4-bromo-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methylbenzamide
PubChem CID3737830
Molecular FormulaC18H20BrNO4
Molecular Weight394.27 g/mol
Exact Mass393.06
IUPAC Name4-bromo-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methylbenzamide
SMILESCOc1ccc(OCC(O)CN(C)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H20BrNO4/c1-20(18(22)13-3-5-14(19)6-4-13)11-15(21)12-24-17-9-7-16(23-2)8-10-17/h3-10,15,21H,11-12H2,1-2H3
InChIKeyMSEWZXYUFWEVKN-UHFFFAOYSA-N
XLogP2.97
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylbenzamide
CID 7318127
6-bromo-N-(2-hydroxy-3-methoxypropyl)-N-methylnaphthalene-2-carboxamide
CID 115283349
4-bromo-N-[(2S)-2-hydroxypropyl]-N-methylbenzamide
CID 146272515
N-(2-hydroxypropyl)-N-methyl-4-(2-methylpropoxy)benzamide
CID 55061119
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methyl-4-nitrobenzamide
CID 7324318
1-(4-bromophenoxy)-3-[2-methoxyethyl(methyl)amino]propan-2-ol
CID 110899766
(2R)-1-(4-bromophenoxy)-3-(diethylamino)propan-2-ol
CID 26961688
1-(4-bromophenoxy)-3-[2-hydroxypropyl(propan-2-yl)amino]propan-2-ol
CID 111107978
4-bromo-N-(2,2-difluoroethyl)-N-methylbenzamide
CID 115611577
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 7318104
4-bromo-N-(2-chloropropyl)-N-methylbenzamide
CID 63393521
1-[4-(2,3-dihydroxypropoxy)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione
CID 139606541

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methylbenzamide?
The IUPAC name of 4-bromo-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methylbenzamide (CID 3737830) is 4-bromo-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methylbenzamide?
The canonical SMILES for 4-bromo-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methylbenzamide is COc1ccc(OCC(O)CN(C)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methylbenzamide?
The InChIKey is MSEWZXYUFWEVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4/c1-20(18(22)13-3-5-14(19)6-4-13)11-15(21)12-24-17-9-7-16(23-2)8-10-17/h3-10,15,21H,11-12H2,1-2H3.
What are the key properties of 4-bromo-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methylbenzamide?
4-bromo-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methylbenzamide has a molecular weight of 394.27 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-N-methylbenzamide is sourced from PubChem (CID 3737830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).