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

C28H32ClN3O — CID 44526089

IUPACN-[4-(4-benzhydrylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C28H32ClN3O/c1-28(2,3)27(33)30-23-14-15-25(24(29)20-23)31-16-18-32(19-17-31)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-15,20,26H,16-19H2,1-3H3,(H,30,33)
InChIKeyJCOJLRJXLAGZFI-UHFFFAOYSA-N
MW462.04 g/mol
LogP6.24
Rot. Bonds5

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

N-[4-(4-benzhydrylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide (PubChem CID 44526089) has the molecular formula C28H32ClN3O and a molecular weight of 462.04 g/mol. Its IUPAC name is N-[4-(4-benzhydrylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-(4-benzhydrylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide
PubChem CID44526089
Molecular FormulaC28H32ClN3O
Molecular Weight462.04 g/mol
Exact Mass461.22
IUPAC NameN-[4-(4-benzhydrylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C28H32ClN3O/c1-28(2,3)27(33)30-23-14-15-25(24(29)20-23)31-16-18-32(19-17-31)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-15,20,26H,16-19H2,1-3H3,(H,30,33)
InChIKeyJCOJLRJXLAGZFI-UHFFFAOYSA-N
XLogP6.24
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.04
LogP ≤ 56.24
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-benzhydrylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-(4-benzhydrylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide (CID 44526089) is N-[4-(4-benzhydrylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-(4-benzhydrylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-(4-benzhydrylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of N-[4-(4-benzhydrylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide?
The InChIKey is JCOJLRJXLAGZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O/c1-28(2,3)27(33)30-23-14-15-25(24(29)20-23)31-16-18-32(19-17-31)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-15,20,26H,16-19H2,1-3H3,(H,30,33).
What are the key properties of N-[4-(4-benzhydrylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide?
N-[4-(4-benzhydrylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide has a molecular weight of 462.04 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzhydrylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 44526089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).