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

C19H28ClN3O2 — CID 3161423

IUPACN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)C(C)(C)C)cc2Cl)CC1
InChIInChI=1S/C19H28ClN3O2/c1-5-6-17(24)23-11-9-22(10-12-23)16-8-7-14(13-15(16)20)21-18(25)19(2,3)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,21,25)
InChIKeyCWBUDUFJXGCVFW-UHFFFAOYSA-N
MW365.91 g/mol
LogP3.77
Rot. Bonds4

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

N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide (PubChem CID 3161423) has the molecular formula C19H28ClN3O2 and a molecular weight of 365.91 g/mol. Its IUPAC name is N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide
PubChem CID3161423
Molecular FormulaC19H28ClN3O2
Molecular Weight365.91 g/mol
Exact Mass365.19
IUPAC NameN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)C(C)(C)C)cc2Cl)CC1
InChIInChI=1S/C19H28ClN3O2/c1-5-6-17(24)23-11-9-22(10-12-23)16-8-7-14(13-15(16)20)21-18(25)19(2,3)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,21,25)
InChIKeyCWBUDUFJXGCVFW-UHFFFAOYSA-N
XLogP3.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 53.77
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-butanoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide (CID 3161423) is N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide is CCCC(=O)N1CCN(c2ccc(NC(=O)C(C)(C)C)cc2Cl)CC1.
What is the InChIKey of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide?
The InChIKey is CWBUDUFJXGCVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2/c1-5-6-17(24)23-11-9-22(10-12-23)16-8-7-14(13-15(16)20)21-18(25)19(2,3)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,21,25).
What are the key properties of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide?
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide has a molecular weight of 365.91 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 3161423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).