2-[4-bromo-2-[(cyclohexylamino)methyl]phenoxy]-N-(2-phenylethyl)acetamide

C23H29BrN2O2 — CID 2242388

IUPAC2-[4-bromo-2-[(cyclohexylamino)methyl]phenoxy]-N-(2-phenylethyl)acetamide
SMILESO=C(COc1ccc(Br)cc1CNC1CCCCC1)NCCc1ccccc1
InChIInChI=1S/C23H29BrN2O2/c24-20-11-12-22(19(15-20)16-26-21-9-5-2-6-10-21)28-17-23(27)25-14-13-18-7-3-1-4-8-18/h1,3-4,7-8,11-12,15,21,26H,2,5-6,9-10,13-14,16-17H2,(H,25,27)
InChIKeyXQFCGVHIKSHETP-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.61
Rot. Bonds9

About 2-[4-bromo-2-[(cyclohexylamino)methyl]phenoxy]-N-(2-phenylethyl)acetamide

2-[4-bromo-2-[(cyclohexylamino)methyl]phenoxy]-N-(2-phenylethyl)acetamide (PubChem CID 2242388) has the molecular formula C23H29BrN2O2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 2-[4-bromo-2-[(cyclohexylamino)methyl]phenoxy]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(cyclohexylamino)methyl]phenoxy]-N-(2-phenylethyl)acetamide
PubChem CID2242388
Molecular FormulaC23H29BrN2O2
Molecular Weight445.40 g/mol
Exact Mass444.14
IUPAC Name2-[4-bromo-2-[(cyclohexylamino)methyl]phenoxy]-N-(2-phenylethyl)acetamide
SMILESO=C(COc1ccc(Br)cc1CNC1CCCCC1)NCCc1ccccc1
InChIInChI=1S/C23H29BrN2O2/c24-20-11-12-22(19(15-20)16-26-21-9-5-2-6-10-21)28-17-23(27)25-14-13-18-7-3-1-4-8-18/h1,3-4,7-8,11-12,15,21,26H,2,5-6,9-10,13-14,16-17H2,(H,25,27)
InChIKeyXQFCGVHIKSHETP-UHFFFAOYSA-N
XLogP4.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(cyclohexylamino)methyl]phenoxy]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[4-bromo-2-[(cyclohexylamino)methyl]phenoxy]-N-(2-phenylethyl)acetamide (CID 2242388) is 2-[4-bromo-2-[(cyclohexylamino)methyl]phenoxy]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-bromo-2-[(cyclohexylamino)methyl]phenoxy]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[4-bromo-2-[(cyclohexylamino)methyl]phenoxy]-N-(2-phenylethyl)acetamide is O=C(COc1ccc(Br)cc1CNC1CCCCC1)NCCc1ccccc1.
What is the InChIKey of 2-[4-bromo-2-[(cyclohexylamino)methyl]phenoxy]-N-(2-phenylethyl)acetamide?
The InChIKey is XQFCGVHIKSHETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O2/c24-20-11-12-22(19(15-20)16-26-21-9-5-2-6-10-21)28-17-23(27)25-14-13-18-7-3-1-4-8-18/h1,3-4,7-8,11-12,15,21,26H,2,5-6,9-10,13-14,16-17H2,(H,25,27).
What are the key properties of 2-[4-bromo-2-[(cyclohexylamino)methyl]phenoxy]-N-(2-phenylethyl)acetamide?
2-[4-bromo-2-[(cyclohexylamino)methyl]phenoxy]-N-(2-phenylethyl)acetamide has a molecular weight of 445.40 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(cyclohexylamino)methyl]phenoxy]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 2242388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).