2-(4-bromophenoxy)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]propanamide

C22H26BrN3O3 — CID 55709018

IUPAC2-(4-bromophenoxy)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]propanamide
SMILESCC(Oc1ccc(Br)cc1)C(=O)NCc1ccc(C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H26BrN3O3/c1-16(29-20-9-7-19(23)8-10-20)21(27)24-15-17-3-5-18(6-4-17)22(28)26-13-11-25(2)12-14-26/h3-10,16H,11-15H2,1-2H3,(H,24,27)
InChIKeyYPFBWVYTGLVKSZ-UHFFFAOYSA-N
MW460.37 g/mol
LogP2.92
Rot. Bonds6

About 2-(4-bromophenoxy)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]propanamide

2-(4-bromophenoxy)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]propanamide (PubChem CID 55709018) has the molecular formula C22H26BrN3O3 and a molecular weight of 460.37 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]propanamide
PubChem CID55709018
Molecular FormulaC22H26BrN3O3
Molecular Weight460.37 g/mol
Exact Mass459.12
IUPAC Name2-(4-bromophenoxy)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]propanamide
SMILESCC(Oc1ccc(Br)cc1)C(=O)NCc1ccc(C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H26BrN3O3/c1-16(29-20-9-7-19(23)8-10-20)21(27)24-15-17-3-5-18(6-4-17)22(28)26-13-11-25(2)12-14-26/h3-10,16H,11-15H2,1-2H3,(H,24,27)
InChIKeyYPFBWVYTGLVKSZ-UHFFFAOYSA-N
XLogP2.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-tert-butylphenoxy)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]propanamide
CID 55780106
2-(4-methylphenoxy)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]propanamide
CID 43043470
2-(4-methylphenoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]propanamide
CID 18119539
2-(4-bromophenoxy)-N-[(4-morpholin-4-ylphenyl)methyl]propanamide
CID 132666019
2-(4-fluorophenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propanamide
CID 56919529
2-(4-bromophenoxy)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]propanamide
CID 55812284
2-(4-bromophenoxy)-N-[(3,5-difluorophenyl)methyl]propanamide
CID 55596800
2-(4-methylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 4221032
5-bromo-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]furan-2-carboxamide
CID 55708979
(2R)-2-(4-bromophenoxy)-N-[(3-methylphenyl)methyl]propanamide
CID 33278800
(2R)-2-(4-bromophenoxy)-N-(2-morpholin-4-ylethyl)propanamide
CID 2203701
(2R)-2-(4-bromophenoxy)-N-[(3-chlorophenyl)methyl]propanamide
CID 9165332

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]propanamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]propanamide (CID 55709018) is 2-(4-bromophenoxy)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]propanamide is CC(Oc1ccc(Br)cc1)C(=O)NCc1ccc(C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]propanamide?
The InChIKey is YPFBWVYTGLVKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3/c1-16(29-20-9-7-19(23)8-10-20)21(27)24-15-17-3-5-18(6-4-17)22(28)26-13-11-25(2)12-14-26/h3-10,16H,11-15H2,1-2H3,(H,24,27).
What are the key properties of 2-(4-bromophenoxy)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]propanamide?
2-(4-bromophenoxy)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]propanamide has a molecular weight of 460.37 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]propanamide is sourced from PubChem (CID 55709018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).