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

C26H29BrN2O3 — CID 1302509

IUPACN-benzyl-2-[5-bromo-2-ethoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide
SMILESCCOc1cc(CN[C@@H](C)c2ccccc2)c(Br)cc1OCC(=O)NCc1ccccc1
InChIInChI=1S/C26H29BrN2O3/c1-3-31-24-14-22(17-28-19(2)21-12-8-5-9-13-21)23(27)15-25(24)32-18-26(30)29-16-20-10-6-4-7-11-20/h4-15,19,28H,3,16-18H2,1-2H3,(H,29,30)/t19-/m0/s1
InChIKeyJUSYOTNCNQYBNH-IBGZPJMESA-N
MW497.43 g/mol
LogP5.39
Rot. Bonds11

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

N-benzyl-2-[5-bromo-2-ethoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide (PubChem CID 1302509) has the molecular formula C26H29BrN2O3 and a molecular weight of 497.43 g/mol. Its IUPAC name is N-benzyl-2-[5-bromo-2-ethoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[5-bromo-2-ethoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide
PubChem CID1302509
Molecular FormulaC26H29BrN2O3
Molecular Weight497.43 g/mol
Exact Mass496.14
IUPAC NameN-benzyl-2-[5-bromo-2-ethoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide
SMILESCCOc1cc(CN[C@@H](C)c2ccccc2)c(Br)cc1OCC(=O)NCc1ccccc1
InChIInChI=1S/C26H29BrN2O3/c1-3-31-24-14-22(17-28-19(2)21-12-8-5-9-13-21)23(27)15-25(24)32-18-26(30)29-16-20-10-6-4-7-11-20/h4-15,19,28H,3,16-18H2,1-2H3,(H,29,30)/t19-/m0/s1
InChIKeyJUSYOTNCNQYBNH-IBGZPJMESA-N
XLogP5.39
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.43
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-bromo-2-ethoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide?
The IUPAC name of N-benzyl-2-[5-bromo-2-ethoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide (CID 1302509) is N-benzyl-2-[5-bromo-2-ethoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for N-benzyl-2-[5-bromo-2-ethoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide?
The canonical SMILES for N-benzyl-2-[5-bromo-2-ethoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide is CCOc1cc(CN[C@@H](C)c2ccccc2)c(Br)cc1OCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[5-bromo-2-ethoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide?
The InChIKey is JUSYOTNCNQYBNH-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29BrN2O3/c1-3-31-24-14-22(17-28-19(2)21-12-8-5-9-13-21)23(27)15-25(24)32-18-26(30)29-16-20-10-6-4-7-11-20/h4-15,19,28H,3,16-18H2,1-2H3,(H,29,30)/t19-/m0/s1.
What are the key properties of N-benzyl-2-[5-bromo-2-ethoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide?
N-benzyl-2-[5-bromo-2-ethoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide has a molecular weight of 497.43 g/mol, XLogP of 5.39, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-bromo-2-ethoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 1302509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).