N-[2-(4-benzoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide

C31H36ClN3O3 — CID 17098456

IUPACN-[2-(4-benzoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cc(Cl)ccc1N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C31H36ClN3O3/c1-30(2,3)23-11-14-25(15-12-23)38-31(4,5)29(37)33-26-21-24(32)13-16-27(26)34-17-19-35(20-18-34)28(36)22-9-7-6-8-10-22/h6-16,21H,17-20H2,1-5H3,(H,33,37)
InChIKeyBNSLGEDZBGZYNJ-UHFFFAOYSA-N
MW534.10 g/mol
LogP6.40
Rot. Bonds6

About N-[2-(4-benzoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide

N-[2-(4-benzoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide (PubChem CID 17098456) has the molecular formula C31H36ClN3O3 and a molecular weight of 534.10 g/mol. Its IUPAC name is N-[2-(4-benzoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-(4-benzoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide
PubChem CID17098456
Molecular FormulaC31H36ClN3O3
Molecular Weight534.10 g/mol
Exact Mass533.24
IUPAC NameN-[2-(4-benzoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cc(Cl)ccc1N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C31H36ClN3O3/c1-30(2,3)23-11-14-25(15-12-23)38-31(4,5)29(37)33-26-21-24(32)13-16-27(26)34-17-19-35(20-18-34)28(36)22-9-7-6-8-10-22/h6-16,21H,17-20H2,1-5H3,(H,33,37)
InChIKeyBNSLGEDZBGZYNJ-UHFFFAOYSA-N
XLogP6.40
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.10
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 17092277
4-chloro-N-[5-chloro-2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1489362
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
CID 17091865
2-(4-tert-butylphenoxy)-N-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-methylpropanamide
CID 17336216
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide
CID 1307505
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17317777
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide
CID 17066065
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-methyl-2-phenoxypropan-1-one
CID 110346370
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-tert-butylphenoxy)acetamide
CID 17092273
2-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid
CID 22399353
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate
CID 17091871
2-(4-bromophenoxy)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methylpropanamide
CID 43914743

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide?
The IUPAC name of N-[2-(4-benzoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide (CID 17098456) is N-[2-(4-benzoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide.
What is the SMILES notation for N-[2-(4-benzoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide?
The canonical SMILES for N-[2-(4-benzoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide is CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cc(Cl)ccc1N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of N-[2-(4-benzoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide?
The InChIKey is BNSLGEDZBGZYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O3/c1-30(2,3)23-11-14-25(15-12-23)38-31(4,5)29(37)33-26-21-24(32)13-16-27(26)34-17-19-35(20-18-34)28(36)22-9-7-6-8-10-22/h6-16,21H,17-20H2,1-5H3,(H,33,37).
What are the key properties of N-[2-(4-benzoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide?
N-[2-(4-benzoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide has a molecular weight of 534.10 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-tert-butylphenoxy)-2-methylpropanamide is sourced from PubChem (CID 17098456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).