2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C21H27BrN2O4 — CID 66535148

IUPAC2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCC(CO)NCc1cc(OC)c(OCC(=O)Nc2ccc(C)cc2)cc1Br
InChIInChI=1S/C21H27BrN2O4/c1-4-16(12-25)23-11-15-9-19(27-3)20(10-18(15)22)28-13-21(26)24-17-7-5-14(2)6-8-17/h5-10,16,23,25H,4,11-13H2,1-3H3,(H,24,26)
InChIKeyYATIFTKSZHXGRD-UHFFFAOYSA-N
MW451.36 g/mol
LogP3.64
Rot. Bonds10

About 2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 66535148) has the molecular formula C21H27BrN2O4 and a molecular weight of 451.36 g/mol. Its IUPAC name is 2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID66535148
Molecular FormulaC21H27BrN2O4
Molecular Weight451.36 g/mol
Exact Mass450.12
IUPAC Name2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCC(CO)NCc1cc(OC)c(OCC(=O)Nc2ccc(C)cc2)cc1Br
InChIInChI=1S/C21H27BrN2O4/c1-4-16(12-25)23-11-15-9-19(27-3)20(10-18(15)22)28-13-21(26)24-17-7-5-14(2)6-8-17/h5-10,16,23,25H,4,11-13H2,1-3H3,(H,24,26)
InChIKeyYATIFTKSZHXGRD-UHFFFAOYSA-N
XLogP3.64
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-bromo-4-(ethylaminomethyl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66535177
2-[5-bromo-4-[(3,4-dimethylanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66543096
2-[5-bromo-4-[[2-(diethylamino)ethylamino]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66538727
(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
CID 51675513
2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66542946
2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66535238
2-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 66533020
2-[5-bromo-4-(hydroxymethyl)-2-methoxyphenoxy]-N-phenylacetamide
CID 19621791
2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-bromo-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66535207
2-[5-bromo-4-[[2-(diethylamino)ethylamino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66538401
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methylphenyl)propanamide
CID 1406214
2-[5-bromo-4-[(2,5-dichloroanilino)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66541523

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 66535148) is 2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is CCC(CO)NCc1cc(OC)c(OCC(=O)Nc2ccc(C)cc2)cc1Br.
What is the InChIKey of 2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is YATIFTKSZHXGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O4/c1-4-16(12-25)23-11-15-9-19(27-3)20(10-18(15)22)28-13-21(26)24-17-7-5-14(2)6-8-17/h5-10,16,23,25H,4,11-13H2,1-3H3,(H,24,26).
What are the key properties of 2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 451.36 g/mol, XLogP of 3.64, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 66535148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).