2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C22H27BrN2O3 — CID 40841722

IUPAC2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)COc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H27BrN2O3/c1-24(2)19-9-5-17(6-10-19)14-25(15-21-4-3-13-27-21)22(26)16-28-20-11-7-18(23)8-12-20/h5-12,21H,3-4,13-16H2,1-2H3/t21-/m1/s1
InChIKeyFFWYXICMTLHWKI-OAQYLSRUSA-N
MW447.37 g/mol
LogP4.10
Rot. Bonds8

About 2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 40841722) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID40841722
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC Name2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)COc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H27BrN2O3/c1-24(2)19-9-5-17(6-10-19)14-25(15-21-4-3-13-27-21)22(26)16-28-20-11-7-18(23)8-12-20/h5-12,21H,3-4,13-16H2,1-2H3/t21-/m1/s1
InChIKeyFFWYXICMTLHWKI-OAQYLSRUSA-N
XLogP4.10
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40639553
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40850277
2-(4-bromophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 40851324
N-[[4-(dimethylamino)phenyl]methyl]-2-(2-fluorophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40841911
N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4-propoxybenzamide
CID 40639547
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 78806114
N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 42387343
2-(4-bromophenoxy)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 19120014
[4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 3982068
2-(4-bromophenoxy)-N-[(2,4-dichlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40871759
2-(4-chloro-3-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40871161
N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 9202300

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 40841722) is 2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)COc2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is FFWYXICMTLHWKI-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-24(2)19-9-5-17(6-10-19)14-25(15-21-4-3-13-27-21)22(26)16-28-20-11-7-18(23)8-12-20/h5-12,21H,3-4,13-16H2,1-2H3/t21-/m1/s1.
What are the key properties of 2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 447.37 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 40841722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).