2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide

C22H28BrN3O2 — CID 99971728

IUPAC2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
SMILESCc1cc(OCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc(C)c1Br
InChIInChI=1S/C22H28BrN3O2/c1-16-12-20(13-17(2)22(16)23)28-15-21(27)24-14-18-4-6-19(7-5-18)26-10-8-25(3)9-11-26/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,24,27)
InChIKeyNQRVBNYZZZGOMH-UHFFFAOYSA-N
MW446.39 g/mol
LogP3.51
Rot. Bonds6

About 2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide

2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide (PubChem CID 99971728) has the molecular formula C22H28BrN3O2 and a molecular weight of 446.39 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
PubChem CID99971728
Molecular FormulaC22H28BrN3O2
Molecular Weight446.39 g/mol
Exact Mass445.14
IUPAC Name2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
SMILESCc1cc(OCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc(C)c1Br
InChIInChI=1S/C22H28BrN3O2/c1-16-12-20(13-17(2)22(16)23)28-15-21(27)24-14-18-4-6-19(7-5-18)26-10-8-25(3)9-11-26/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,24,27)
InChIKeyNQRVBNYZZZGOMH-UHFFFAOYSA-N
XLogP3.51
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767841
2-(4-bromo-3,5-dimethylphenoxy)-N-[(2,5-diethylphenyl)methyl]acetamide
CID 100539021
2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 982302
2-(4-fluorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 50945079
3-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propanamide
CID 100590839
2-(4-methylphenyl)sulfanyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 99970874
N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]acetamide
CID 108998649
2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-pyrrolidin-2-ylmethoxy]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 68781167
2-(4-bromo-2-chloro-6-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 25333210
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108899107
2-(2-bromo-4-ethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 99119931
N-[(4-piperidin-1-ylphenyl)methyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100757909

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide (CID 99971728) is 2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide is Cc1cc(OCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
The InChIKey is NQRVBNYZZZGOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O2/c1-16-12-20(13-17(2)22(16)23)28-15-21(27)24-14-18-4-6-19(7-5-18)26-10-8-25(3)9-11-26/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,24,27).
What are the key properties of 2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide?
2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide has a molecular weight of 446.39 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 99971728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).