2-[2-bromo-4-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C24H32BrN3O3 — CID 51986320

IUPAC2-[2-bromo-4-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCN1CCC[C@H]1CNCc1cc(Br)c(OCC(=O)Nc2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C24H32BrN3O3/c1-4-28-11-5-6-20(28)15-26-14-18-12-21(25)24(22(13-18)30-3)31-16-23(29)27-19-9-7-17(2)8-10-19/h7-10,12-13,20,26H,4-6,11,14-16H2,1-3H3,(H,27,29)/t20-/m0/s1
InChIKeyYFDHYQMQIVLKFN-FQEVSTJZSA-N
MW490.44 g/mol
LogP4.36
Rot. Bonds10

About 2-[2-bromo-4-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[2-bromo-4-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 51986320) has the molecular formula C24H32BrN3O3 and a molecular weight of 490.44 g/mol. Its IUPAC name is 2-[2-bromo-4-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID51986320
Molecular FormulaC24H32BrN3O3
Molecular Weight490.44 g/mol
Exact Mass489.16
IUPAC Name2-[2-bromo-4-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCN1CCC[C@H]1CNCc1cc(Br)c(OCC(=O)Nc2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C24H32BrN3O3/c1-4-28-11-5-6-20(28)15-26-14-18-12-21(25)24(22(13-18)30-3)31-16-23(29)27-19-9-7-17(2)8-10-19/h7-10,12-13,20,26H,4-6,11,14-16H2,1-3H3,(H,27,29)/t20-/m0/s1
InChIKeyYFDHYQMQIVLKFN-FQEVSTJZSA-N
XLogP4.36
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-ethoxy-4-[[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51986488
2-[4-bromo-2-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51986647
N-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51986261
2-[2-bromo-6-methoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539242
2-[2-[[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51986239
2-[4-chloro-2-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51986965
2-[2-ethoxy-4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]-N-phenylacetamide
CID 60590256
2-[2-bromo-4-[(3,4-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539260
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215911
2-[2-bromo-4-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 51987236
2-[[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]propanoic acid
CID 66528291
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628263

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 51986320) is 2-[2-bromo-4-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is CCN1CCC[C@H]1CNCc1cc(Br)c(OCC(=O)Nc2ccc(C)cc2)c(OC)c1.
What is the InChIKey of 2-[2-bromo-4-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is YFDHYQMQIVLKFN-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H32BrN3O3/c1-4-28-11-5-6-20(28)15-26-14-18-12-21(25)24(22(13-18)30-3)31-16-23(29)27-19-9-7-17(2)8-10-19/h7-10,12-13,20,26H,4-6,11,14-16H2,1-3H3,(H,27,29)/t20-/m0/s1.
What are the key properties of 2-[2-bromo-4-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[2-bromo-4-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 490.44 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 51986320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).