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

C23H30BrN3O2 — CID 51986647

IUPAC2-[4-bromo-2-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCN1CCC[C@H]1CNCc1cc(Br)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C23H30BrN3O2/c1-3-27-12-4-5-21(27)15-25-14-18-13-19(24)8-11-22(18)29-16-23(28)26-20-9-6-17(2)7-10-20/h6-11,13,21,25H,3-5,12,14-16H2,1-2H3,(H,26,28)/t21-/m0/s1
InChIKeyBXDQEMYTTMCXQY-NRFANRHFSA-N
MW460.42 g/mol
LogP4.35
Rot. Bonds9

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

2-[4-bromo-2-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 51986647) has the molecular formula C23H30BrN3O2 and a molecular weight of 460.42 g/mol. Its IUPAC name is 2-[4-bromo-2-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID51986647
Molecular FormulaC23H30BrN3O2
Molecular Weight460.42 g/mol
Exact Mass459.15
IUPAC Name2-[4-bromo-2-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCN1CCC[C@H]1CNCc1cc(Br)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C23H30BrN3O2/c1-3-27-12-4-5-21(27)15-25-14-18-13-19(24)8-11-22(18)29-16-23(28)26-20-9-6-17(2)7-10-20/h6-11,13,21,25H,3-5,12,14-16H2,1-2H3,(H,26,28)/t21-/m0/s1
InChIKeyBXDQEMYTTMCXQY-NRFANRHFSA-N
XLogP4.35
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-chloro-2-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51986965
2-[2-[[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51986239
2-[2-ethoxy-4-[[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51986488
2-[2-bromo-4-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 51986320
N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 29241663
2-[2-ethoxy-4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]-N-phenylacetamide
CID 60590256
N-[[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 51986596
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
CID 17215913
2-[4-bromo-2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539550
2-(4-bromo-2-ethylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 19201533
N-[4-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenyl]acetamide
CID 51637876
2-(4-bromophenoxy)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide
CID 9087668

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-bromo-2-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 51986647) is 2-[4-bromo-2-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-2-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-bromo-2-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide is CCN1CCC[C@H]1CNCc1cc(Br)ccc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[4-bromo-2-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is BXDQEMYTTMCXQY-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30BrN3O2/c1-3-27-12-4-5-21(27)15-25-14-18-13-19(24)8-11-22(18)29-16-23(28)26-20-9-6-17(2)7-10-20/h6-11,13,21,25H,3-5,12,14-16H2,1-2H3,(H,26,28)/t21-/m0/s1.
What are the key properties of 2-[4-bromo-2-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[4-bromo-2-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 460.42 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 51986647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).