N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide

C26H28ClN3O2 — CID 1289050

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
SMILESCc1cc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)ccc1Cl
InChIInChI=1S/C26H28ClN3O2/c1-20-17-24(11-12-25(20)27)32-19-26(31)28-22-7-9-23(10-8-22)30-15-13-29(14-16-30)18-21-5-3-2-4-6-21/h2-12,17H,13-16,18-19H2,1H3,(H,28,31)
InChIKeyOSBCKVWSHVNSJA-UHFFFAOYSA-N
MW449.98 g/mol
LogP4.99
Rot. Bonds7

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide (PubChem CID 1289050) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
PubChem CID1289050
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
SMILESCc1cc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)ccc1Cl
InChIInChI=1S/C26H28ClN3O2/c1-20-17-24(11-12-25(20)27)32-19-26(31)28-22-7-9-23(10-8-22)30-15-13-29(14-16-30)18-21-5-3-2-4-6-21/h2-12,17H,13-16,18-19H2,1H3,(H,28,31)
InChIKeyOSBCKVWSHVNSJA-UHFFFAOYSA-N
XLogP4.99
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-methylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 3793985
N-[4-(4-benzylpiperazin-4-ium-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 7105914
2-(4-chloro-3-methylphenoxy)-N-[4-(piperidin-1-ylmethyl)phenyl]acetamide
CID 2197171
2-(4-chloro-3-methylphenoxy)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide
CID 17358425
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17319465
2-(4-chloro-3-methylphenoxy)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]acetamide
CID 17358546
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 21216589
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone
CID 17174686
N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-ethylphenoxy)acetamide
CID 17111924
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate
CID 46508962
2-(4-chloro-3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 1245566
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 16611504

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide (CID 1289050) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide is Cc1cc(OCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)ccc1Cl.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide?
The InChIKey is OSBCKVWSHVNSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c1-20-17-24(11-12-25(20)27)32-19-26(31)28-22-7-9-23(10-8-22)30-15-13-29(14-16-30)18-21-5-3-2-4-6-21/h2-12,17H,13-16,18-19H2,1H3,(H,28,31).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide has a molecular weight of 449.98 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide is sourced from PubChem (CID 1289050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).