N-(4-bromo-2-methylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetamide

C21H23BrN4O — CID 46802308

IUPACN-(4-bromo-2-methylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H23BrN4O/c1-16-12-19(22)6-7-20(16)24-21(27)15-26-10-8-25(9-11-26)14-18-4-2-17(13-23)3-5-18/h2-7,12H,8-11,14-15H2,1H3,(H,24,27)
InChIKeyOPKSIZPNHGFJTM-UHFFFAOYSA-N
MW427.35 g/mol
LogP3.39
Rot. Bonds5

About N-(4-bromo-2-methylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetamide

N-(4-bromo-2-methylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 46802308) has the molecular formula C21H23BrN4O and a molecular weight of 427.35 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetamide
PubChem CID46802308
Molecular FormulaC21H23BrN4O
Molecular Weight427.35 g/mol
Exact Mass426.11
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H23BrN4O/c1-16-12-19(22)6-7-20(16)24-21(27)15-26-10-8-25(9-11-26)14-18-4-2-17(13-23)3-5-18/h2-7,12H,8-11,14-15H2,1H3,(H,24,27)
InChIKeyOPKSIZPNHGFJTM-UHFFFAOYSA-N
XLogP3.39
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 16598170
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 55355582
N-(4-bromo-2-methylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 18086253
N-(4-bromo-2-methylphenyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 5007859
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 16598193
N-(4-bromo-2-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 27174526
N-(4-bromo-2-chlorophenyl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 6469594
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
N-(2,4-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9266501
N-[5-cyano-2-(propylamino)phenyl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 75425610
2-(4-benzylpiperazin-1-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide
CID 30863495
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 39782572

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetamide (CID 46802308) is N-(4-bromo-2-methylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetamide is Cc1cc(Br)ccc1NC(=O)CN1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is OPKSIZPNHGFJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O/c1-16-12-19(22)6-7-20(16)24-21(27)15-26-10-8-25(9-11-26)14-18-4-2-17(13-23)3-5-18/h2-7,12H,8-11,14-15H2,1H3,(H,24,27).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetamide?
N-(4-bromo-2-methylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 427.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 46802308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).