N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide

C22H28ClN3O — CID 52947327

IUPACN-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C22H28ClN3O/c1-22(2,3)21(27)24-18-9-10-20(19(23)15-18)26-13-11-25(12-14-26)16-17-7-5-4-6-8-17/h4-10,15H,11-14,16H2,1-3H3,(H,24,27)
InChIKeyXVYXRGWGLYPKEK-UHFFFAOYSA-N
MW385.94 g/mol
LogP4.65
Rot. Bonds4

About N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide

N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide (PubChem CID 52947327) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide
PubChem CID52947327
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C22H28ClN3O/c1-22(2,3)21(27)24-18-9-10-20(19(23)15-18)26-13-11-25(12-14-26)16-17-7-5-4-6-8-17/h4-10,15H,11-14,16H2,1-3H3,(H,24,27)
InChIKeyXVYXRGWGLYPKEK-UHFFFAOYSA-N
XLogP4.65
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 54.65
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-benzylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide (CID 52947327) is N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide?
The InChIKey is XVYXRGWGLYPKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O/c1-22(2,3)21(27)24-18-9-10-20(19(23)15-18)26-13-11-25(12-14-26)16-17-7-5-4-6-8-17/h4-10,15H,11-14,16H2,1-3H3,(H,24,27).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide?
N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide has a molecular weight of 385.94 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 52947327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).