N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(2,3-dimethylphenoxy)acetamide

C24H30ClN3O3 — CID 17111736

IUPACN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(2,3-dimethylphenoxy)acetamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)COc3cccc(C)c3C)cc2Cl)CC1
InChIInChI=1S/C24H30ClN3O3/c1-4-6-24(30)28-13-11-27(12-14-28)21-10-9-19(15-20(21)25)26-23(29)16-31-22-8-5-7-17(2)18(22)3/h5,7-10,15H,4,6,11-14,16H2,1-3H3,(H,26,29)
InChIKeyTZFPXVZSROSJNR-UHFFFAOYSA-N
MW443.98 g/mol
LogP4.42
Rot. Bonds7

About N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(2,3-dimethylphenoxy)acetamide

N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(2,3-dimethylphenoxy)acetamide (PubChem CID 17111736) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(2,3-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(2,3-dimethylphenoxy)acetamide
PubChem CID17111736
Molecular FormulaC24H30ClN3O3
Molecular Weight443.98 g/mol
Exact Mass443.20
IUPAC NameN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(2,3-dimethylphenoxy)acetamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)COc3cccc(C)c3C)cc2Cl)CC1
InChIInChI=1S/C24H30ClN3O3/c1-4-6-24(30)28-13-11-27(12-14-28)21-10-9-19(15-20(21)25)26-23(29)16-31-22-8-5-7-17(2)18(22)3/h5,7-10,15H,4,6,11-14,16H2,1-3H3,(H,26,29)
InChIKeyTZFPXVZSROSJNR-UHFFFAOYSA-N
XLogP4.42
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 54.42
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

N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(2,3-dimethylphenoxy)acetamide
CID 17092278
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 17111731
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(2-methylphenoxy)acetamide
CID 3287897
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 4021519
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-cyclohexylphenoxy)acetamide
CID 2944567
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-phenoxyacetamide
CID 17116085
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-methoxybenzamide
CID 3161538
N-(1-butanoylpiperidin-4-yl)-2-(2,3-dimethylphenoxy)acetamide
CID 108560809
2-(4-chloro-2-methylphenoxy)-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
CID 1397453
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide
CID 43914368
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]butanamide
CID 22775746
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(3,5-dimethylphenoxy)acetamide
CID 3944463

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(2,3-dimethylphenoxy)acetamide?
The IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(2,3-dimethylphenoxy)acetamide (CID 17111736) is N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(2,3-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(2,3-dimethylphenoxy)acetamide?
The canonical SMILES for N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(2,3-dimethylphenoxy)acetamide is CCCC(=O)N1CCN(c2ccc(NC(=O)COc3cccc(C)c3C)cc2Cl)CC1.
What is the InChIKey of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(2,3-dimethylphenoxy)acetamide?
The InChIKey is TZFPXVZSROSJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3/c1-4-6-24(30)28-13-11-27(12-14-28)21-10-9-19(15-20(21)25)26-23(29)16-31-22-8-5-7-17(2)18(22)3/h5,7-10,15H,4,6,11-14,16H2,1-3H3,(H,26,29).
What are the key properties of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(2,3-dimethylphenoxy)acetamide?
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(2,3-dimethylphenoxy)acetamide has a molecular weight of 443.98 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2-(2,3-dimethylphenoxy)acetamide is sourced from PubChem (CID 17111736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).