N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide

C29H28ClN3O4 — CID 17092069

IUPACN-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
SMILESCc1cc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)cc(C)c1Cl
InChIInChI=1S/C29H28ClN3O4/c1-19-15-24(16-20(2)28(19)30)36-18-27(34)31-22-7-9-23(10-8-22)32-11-13-33(14-12-32)29(35)26-17-21-5-3-4-6-25(21)37-26/h3-10,15-17H,11-14,18H2,1-2H3,(H,31,34)
InChIKeyBMFAYUHYWYEXMC-UHFFFAOYSA-N
MW518.01 g/mol
LogP5.68
Rot. Bonds6

About N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide

N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide (PubChem CID 17092069) has the molecular formula C29H28ClN3O4 and a molecular weight of 518.01 g/mol. Its IUPAC name is N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
PubChem CID17092069
Molecular FormulaC29H28ClN3O4
Molecular Weight518.01 g/mol
Exact Mass517.18
IUPAC NameN-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
SMILESCc1cc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)cc(C)c1Cl
InChIInChI=1S/C29H28ClN3O4/c1-19-15-24(16-20(2)28(19)30)36-18-27(34)31-22-7-9-23(10-8-22)32-11-13-33(14-12-32)29(35)26-17-21-5-3-4-6-25(21)37-26/h3-10,15-17H,11-14,18H2,1-2H3,(H,31,34)
InChIKeyBMFAYUHYWYEXMC-UHFFFAOYSA-N
XLogP5.68
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.01
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3,5-diethoxybenzamide
CID 17091686
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 6461848
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-methylbenzamide
CID 6497049
2-(4-chloro-3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 1245566
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 21216589
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide
CID 17091687
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide
CID 17092053
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide
CID 17091685
N-[4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]phenyl]-1-benzofuran-2-carboxamide
CID 3576471
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide
CID 17091740
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2-methylphenoxy)acetamide
CID 3161569
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 1289050

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide?
The IUPAC name of N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide (CID 17092069) is N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide?
The canonical SMILES for N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide is Cc1cc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)cc(C)c1Cl.
What is the InChIKey of N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide?
The InChIKey is BMFAYUHYWYEXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O4/c1-19-15-24(16-20(2)28(19)30)36-18-27(34)31-22-7-9-23(10-8-22)32-11-13-33(14-12-32)29(35)26-17-21-5-3-4-6-25(21)37-26/h3-10,15-17H,11-14,18H2,1-2H3,(H,31,34).
What are the key properties of N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide?
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide has a molecular weight of 518.01 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide is sourced from PubChem (CID 17092069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).