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

C25H26ClN3O4 — CID 17111893

IUPACN-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dimethylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)c(C)c1
InChIInChI=1S/C25H26ClN3O4/c1-17-5-8-22(18(2)14-17)33-16-24(30)27-19-6-7-21(20(26)15-19)28-9-11-29(12-10-28)25(31)23-4-3-13-32-23/h3-8,13-15H,9-12,16H2,1-2H3,(H,27,30)
InChIKeyTUIKINLROFMDQM-UHFFFAOYSA-N
MW467.95 g/mol
LogP4.53
Rot. Bonds6

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

N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dimethylphenoxy)acetamide (PubChem CID 17111893) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dimethylphenoxy)acetamide
PubChem CID17111893
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC NameN-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dimethylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)c(C)c1
InChIInChI=1S/C25H26ClN3O4/c1-17-5-8-22(18(2)14-17)33-16-24(30)27-19-6-7-21(20(26)15-19)28-9-11-29(12-10-28)25(31)23-4-3-13-32-23/h3-8,13-15H,9-12,16H2,1-2H3,(H,27,30)
InChIKeyTUIKINLROFMDQM-UHFFFAOYSA-N
XLogP4.53
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 54.53
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

2-(4-bromophenoxy)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 17319395
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide
CID 17118163
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 4021519
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2-methylphenoxy)acetamide
CID 3161569
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 3161475
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-1-(4-methylphenyl)cyclopentane-1-carboxamide
CID 25239454
5-chloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17118184
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 1397624
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 17111731
2-(4-chloro-2-methylphenoxy)-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
CID 1397453
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-methylphenoxy)acetamide
CID 3161566
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-methylphenoxy)acetamide
CID 17111823

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dimethylphenoxy)acetamide?
The IUPAC name of N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dimethylphenoxy)acetamide (CID 17111893) is N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dimethylphenoxy)acetamide?
The canonical SMILES for N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dimethylphenoxy)acetamide is Cc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)c(C)c1.
What is the InChIKey of N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dimethylphenoxy)acetamide?
The InChIKey is TUIKINLROFMDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-17-5-8-22(18(2)14-17)33-16-24(30)27-19-6-7-21(20(26)15-19)28-9-11-29(12-10-28)25(31)23-4-3-13-32-23/h3-8,13-15H,9-12,16H2,1-2H3,(H,27,30).
What are the key properties of N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dimethylphenoxy)acetamide?
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dimethylphenoxy)acetamide has a molecular weight of 467.95 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dimethylphenoxy)acetamide is sourced from PubChem (CID 17111893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).