2-[5-bromo-2-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(2-phenylethyl)acetamide

C27H31BrN2O3 — CID 27100868

IUPAC2-[5-bromo-2-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(2-phenylethyl)acetamide
SMILESCCOc1cc(CN[C@H](C)c2ccccc2)c(Br)cc1OCC(=O)NCCc1ccccc1
InChIInChI=1S/C27H31BrN2O3/c1-3-32-25-16-23(18-30-20(2)22-12-8-5-9-13-22)24(28)17-26(25)33-19-27(31)29-15-14-21-10-6-4-7-11-21/h4-13,16-17,20,30H,3,14-15,18-19H2,1-2H3,(H,29,31)/t20-/m1/s1
InChIKeyHBBZQSSQDJLBIR-HXUWFJFHSA-N
MW511.46 g/mol
LogP5.44
Rot. Bonds12

About 2-[5-bromo-2-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(2-phenylethyl)acetamide

2-[5-bromo-2-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(2-phenylethyl)acetamide (PubChem CID 27100868) has the molecular formula C27H31BrN2O3 and a molecular weight of 511.46 g/mol. Its IUPAC name is 2-[5-bromo-2-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-2-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(2-phenylethyl)acetamide
PubChem CID27100868
Molecular FormulaC27H31BrN2O3
Molecular Weight511.46 g/mol
Exact Mass510.15
IUPAC Name2-[5-bromo-2-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(2-phenylethyl)acetamide
SMILESCCOc1cc(CN[C@H](C)c2ccccc2)c(Br)cc1OCC(=O)NCCc1ccccc1
InChIInChI=1S/C27H31BrN2O3/c1-3-32-25-16-23(18-30-20(2)22-12-8-5-9-13-22)24(28)17-26(25)33-19-27(31)29-15-14-21-10-6-4-7-11-21/h4-13,16-17,20,30H,3,14-15,18-19H2,1-2H3,(H,29,31)/t20-/m1/s1
InChIKeyHBBZQSSQDJLBIR-HXUWFJFHSA-N
XLogP5.44
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.46
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
CID 2949641
2-[5-bromo-2-methoxy-4-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide
CID 7027057
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66532345
2-[5-chloro-2-ethoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide
CID 51852671
(1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine
CID 78950351
2-(2-bromo-4-propylphenoxy)-N-(2-phenylethyl)acetamide
CID 19201978
2-(2-bromo-4,5-diethoxyphenyl)-N-(2-phenoxyethyl)acetamide
CID 32933896
N-benzyl-2-(5-bromo-4-cyano-2-ethoxyphenoxy)acetamide
CID 19617618
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 66535024
2-[(2-bromo-4,5-diethoxyphenyl)methylamino]-1-phenylethanol
CID 66533959
2-[4-bromo-2-(propylaminomethyl)phenoxy]-N-(2-phenylethyl)acetamide
CID 7027059
2-[2-bromo-6-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 51994675

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[5-bromo-2-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(2-phenylethyl)acetamide (CID 27100868) is 2-[5-bromo-2-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[5-bromo-2-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[5-bromo-2-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(2-phenylethyl)acetamide is CCOc1cc(CN[C@H](C)c2ccccc2)c(Br)cc1OCC(=O)NCCc1ccccc1.
What is the InChIKey of 2-[5-bromo-2-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(2-phenylethyl)acetamide?
The InChIKey is HBBZQSSQDJLBIR-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H31BrN2O3/c1-3-32-25-16-23(18-30-20(2)22-12-8-5-9-13-22)24(28)17-26(25)33-19-27(31)29-15-14-21-10-6-4-7-11-21/h4-13,16-17,20,30H,3,14-15,18-19H2,1-2H3,(H,29,31)/t20-/m1/s1.
What are the key properties of 2-[5-bromo-2-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(2-phenylethyl)acetamide?
2-[5-bromo-2-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(2-phenylethyl)acetamide has a molecular weight of 511.46 g/mol, XLogP of 5.44, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-ethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 27100868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).