N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide

C22H26ClN3O2 — CID 5224012

IUPACN-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide
SMILESCC(C)(CCl)C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C22H26ClN3O2/c1-22(2,16-23)21(28)24-18-8-10-19(11-9-18)25-12-14-26(15-13-25)20(27)17-6-4-3-5-7-17/h3-11H,12-16H2,1-2H3,(H,24,28)
InChIKeyUQASBGLVXHUCOH-UHFFFAOYSA-N
MW399.92 g/mol
LogP3.85
Rot. Bonds5

About N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide

N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide (PubChem CID 5224012) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide
PubChem CID5224012
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC NameN-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide
SMILESCC(C)(CCl)C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C22H26ClN3O2/c1-22(2,16-23)21(28)24-18-8-10-19(11-9-18)25-12-14-26(15-13-25)20(27)17-6-4-3-5-7-17/h3-11H,12-16H2,1-2H3,(H,24,28)
InChIKeyUQASBGLVXHUCOH-UHFFFAOYSA-N
XLogP3.85
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(azepan-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide
CID 63679380
N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]propanamide
CID 2988409
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2-(4-tert-butylphenoxy)acetamide
CID 1016330
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-phenylpropanamide
CID 1055921
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17115940
phenyl-[4-[4-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 167174450
[4-[4-[(5-methylthiophen-2-yl)methylamino]phenyl]piperazin-1-yl]-phenylmethanone
CID 19644598
ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate
CID 42767164
N-[4-(4-benzoylpiperazin-1-yl)phenyl]cyclopentanecarboxamide
CID 1055927
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3,4-dichlorobenzamide
CID 1337040
4-[4-(4-phenylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051557
1-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-naphthalen-1-ylurea
CID 1056346

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide?
The IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide (CID 5224012) is N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide is CC(C)(CCl)C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide?
The InChIKey is UQASBGLVXHUCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-22(2,16-23)21(28)24-18-8-10-19(11-9-18)25-12-14-26(15-13-25)20(27)17-6-4-3-5-7-17/h3-11H,12-16H2,1-2H3,(H,24,28).
What are the key properties of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide?
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide has a molecular weight of 399.92 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide is sourced from PubChem (CID 5224012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).