N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylbutanamide

C23H28ClN3O2 — CID 45269027

IUPACN-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C23H28ClN3O2/c1-4-23(2,3)22(29)25-18-10-11-20(19(24)16-18)26-12-14-27(15-13-26)21(28)17-8-6-5-7-9-17/h5-11,16H,4,12-15H2,1-3H3,(H,25,29)
InChIKeyUJJAAJMQANNJBW-UHFFFAOYSA-N
MW413.95 g/mol
LogP4.68
Rot. Bonds5

About N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylbutanamide

N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylbutanamide (PubChem CID 45269027) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylbutanamide
PubChem CID45269027
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC NameN-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C23H28ClN3O2/c1-4-23(2,3)22(29)25-18-10-11-20(19(24)16-18)26-12-14-27(15-13-26)21(28)17-8-6-5-7-9-17/h5-11,16H,4,12-15H2,1-3H3,(H,25,29)
InChIKeyUJJAAJMQANNJBW-UHFFFAOYSA-N
XLogP4.68
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylbutanamide?
The IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylbutanamide (CID 45269027) is N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylbutanamide is CCC(C)(C)C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylbutanamide?
The InChIKey is UJJAAJMQANNJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-4-23(2,3)22(29)25-18-10-11-20(19(24)16-18)26-12-14-27(15-13-26)21(28)17-8-6-5-7-9-17/h5-11,16H,4,12-15H2,1-3H3,(H,25,29).
What are the key properties of N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylbutanamide?
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylbutanamide has a molecular weight of 413.95 g/mol, XLogP of 4.68, 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)-3-chlorophenyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 45269027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).