2-[3-bromo-2-[(cyclooctylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide

C22H35BrN2O3 — CID 66536159

IUPAC2-[3-bromo-2-[(cyclooctylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide
SMILESCOc1ccc(Br)c(CNC2CCCCCCC2)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C22H35BrN2O3/c1-22(2,3)25-20(26)15-28-21-17(18(23)12-13-19(21)27-4)14-24-16-10-8-6-5-7-9-11-16/h12-13,16,24H,5-11,14-15H2,1-4H3,(H,25,26)
InChIKeySZPZFRCPBLOBOC-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.95
Rot. Bonds7

About 2-[3-bromo-2-[(cyclooctylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide

2-[3-bromo-2-[(cyclooctylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide (PubChem CID 66536159) has the molecular formula C22H35BrN2O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is 2-[3-bromo-2-[(cyclooctylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[3-bromo-2-[(cyclooctylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide
PubChem CID66536159
Molecular FormulaC22H35BrN2O3
Molecular Weight455.44 g/mol
Exact Mass454.18
IUPAC Name2-[3-bromo-2-[(cyclooctylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide
SMILESCOc1ccc(Br)c(CNC2CCCCCCC2)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C22H35BrN2O3/c1-22(2,3)25-20(26)15-28-21-17(18(23)12-13-19(21)27-4)14-24-16-10-8-6-5-7-9-11-16/h12-13,16,24H,5-11,14-15H2,1-4H3,(H,25,26)
InChIKeySZPZFRCPBLOBOC-UHFFFAOYSA-N
XLogP4.95
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-bromo-2-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide
CID 66536168
N-tert-butyl-2-[2-[(cyclooctylamino)methyl]-6-methoxyphenoxy]acetamide
CID 17053479
N-tert-butyl-2-[1-[(cyclooctylamino)methyl]naphthalen-2-yl]oxyacetamide
CID 17053729
N-[4-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-2-methylpropanamide
CID 66543880
2-[4-bromo-2-[(cycloheptylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride
CID 17053952
2-[3-bromo-6-methoxy-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenoxy]-N-tert-butylacetamide
CID 66536262
N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopentanamine
CID 66536208
N-[3-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide
CID 66544139
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cycloheptanamine
CID 66536308
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 66536317
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopentanamine
CID 66536080
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine
CID 66537056

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-[(cyclooctylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[3-bromo-2-[(cyclooctylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide (CID 66536159) is 2-[3-bromo-2-[(cyclooctylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[3-bromo-2-[(cyclooctylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[3-bromo-2-[(cyclooctylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide is COc1ccc(Br)c(CNC2CCCCCCC2)c1OCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[3-bromo-2-[(cyclooctylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide?
The InChIKey is SZPZFRCPBLOBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BrN2O3/c1-22(2,3)25-20(26)15-28-21-17(18(23)12-13-19(21)27-4)14-24-16-10-8-6-5-7-9-11-16/h12-13,16,24H,5-11,14-15H2,1-4H3,(H,25,26).
What are the key properties of 2-[3-bromo-2-[(cyclooctylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide?
2-[3-bromo-2-[(cyclooctylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide has a molecular weight of 455.44 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-[(cyclooctylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 66536159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).