N-(2-butan-2-ylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetamide

C22H26ClN3O2 — CID 108531813

IUPACN-(2-butan-2-ylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetamide
SMILESCCC(C)c1ccccc1NC(=O)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H26ClN3O2/c1-3-16(2)19-9-4-5-10-20(19)24-21(27)22(28)26-13-11-25(12-14-26)18-8-6-7-17(23)15-18/h4-10,15-16H,3,11-14H2,1-2H3,(H,24,27)
InChIKeyKPFWPJVBHOQTTQ-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.14
Rot. Bonds4

About N-(2-butan-2-ylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetamide

N-(2-butan-2-ylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetamide (PubChem CID 108531813) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is N-(2-butan-2-ylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(2-butan-2-ylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetamide
PubChem CID108531813
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC NameN-(2-butan-2-ylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetamide
SMILESCCC(C)c1ccccc1NC(=O)C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H26ClN3O2/c1-3-16(2)19-9-4-5-10-20(19)24-21(27)22(28)26-13-11-25(12-14-26)18-8-6-7-17(23)15-18/h4-10,15-16H,3,11-14H2,1-2H3,(H,24,27)
InChIKeyKPFWPJVBHOQTTQ-UHFFFAOYSA-N
XLogP4.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 8530293
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 8529789
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 8529804
N-(2-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 108531790
N-(2-butan-2-ylphenyl)-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108531684
N-(2-butan-2-ylphenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108532341
4-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 23821709
4-(3-chlorophenyl)-N-(2-ethylphenyl)piperazine-1-carboxamide
CID 6467004
N-(2-butan-2-ylphenyl)-N'-(5-chloro-2-methylphenyl)oxamide
CID 108511864
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 879682
4-(3-chlorophenyl)-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide
CID 86987085
N-(2-hydroxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108514363

Frequently Asked Questions

What is the IUPAC name of N-(2-butan-2-ylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(2-butan-2-ylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetamide (CID 108531813) is N-(2-butan-2-ylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(2-butan-2-ylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(2-butan-2-ylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetamide is CCC(C)c1ccccc1NC(=O)C(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of N-(2-butan-2-ylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetamide?
The InChIKey is KPFWPJVBHOQTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-3-16(2)19-9-4-5-10-20(19)24-21(27)22(28)26-13-11-25(12-14-26)18-8-6-7-17(23)15-18/h4-10,15-16H,3,11-14H2,1-2H3,(H,24,27).
What are the key properties of N-(2-butan-2-ylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetamide?
N-(2-butan-2-ylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetamide has a molecular weight of 399.92 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-ylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 108531813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).