2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]acetamide

C21H27ClN3O2+ — CID 7442107

IUPAC2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]acetamide
SMILESCc1cc(C)c(OCC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)c(Cl)c1
InChIInChI=1S/C21H26ClN3O2/c1-15-12-16(2)21(19(22)13-15)27-14-20(26)23-17-4-6-18(7-5-17)25-10-8-24(3)9-11-25/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26)/p+1
InChIKeyGEAWNWFEFNNGQQ-UHFFFAOYSA-O
MW388.92 g/mol
LogP2.31
Rot. Bonds5

About 2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]acetamide

2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]acetamide (PubChem CID 7442107) has the molecular formula C21H27ClN3O2+ and a molecular weight of 388.92 g/mol. Its IUPAC name is 2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]acetamide
PubChem CID7442107
Molecular FormulaC21H27ClN3O2+
Molecular Weight388.92 g/mol
Exact Mass388.18
IUPAC Name2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]acetamide
SMILESCc1cc(C)c(OCC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)c(Cl)c1
InChIInChI=1S/C21H26ClN3O2/c1-15-12-16(2)21(19(22)13-15)27-14-20(26)23-17-4-6-18(7-5-17)25-10-8-24(3)9-11-25/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26)/p+1
InChIKeyGEAWNWFEFNNGQQ-UHFFFAOYSA-O
XLogP2.31
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 1421899
2-(4-bromo-2-chloro-6-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 25333210
2-(4-bromo-2,6-dimethylphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 19175451
2-(4-chloro-3-methylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 3793985
2-(4-chloro-3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 1245566
2-(2-chloro-4,6-dimethylphenoxy)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]acetamide
CID 17219947
2-(2,6-dimethoxy-4-methylphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 7550487
2-(4-bromo-2-chloro-6-methylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 7233561
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dimethylphenoxy)acetamide
CID 1090215
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 21216589
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-(2,4-dichloro-6-methylphenoxy)acetamide
CID 4043146
N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 7105914

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]acetamide?
The IUPAC name of 2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]acetamide (CID 7442107) is 2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]acetamide is Cc1cc(C)c(OCC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]acetamide?
The InChIKey is GEAWNWFEFNNGQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26ClN3O2/c1-15-12-16(2)21(19(22)13-15)27-14-20(26)23-17-4-6-18(7-5-17)25-10-8-24(3)9-11-25/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26)/p+1.
What are the key properties of 2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]acetamide?
2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]acetamide has a molecular weight of 388.92 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,6-dimethylphenoxy)-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]acetamide is sourced from PubChem (CID 7442107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).