2,2,2-trichloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide

C15H18Cl3N3O2 — CID 3818372

IUPAC2,2,2-trichloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)CC1
InChIInChI=1S/C15H18Cl3N3O2/c1-2-13(22)21-9-7-20(8-10-21)12-5-3-11(4-6-12)19-14(23)15(16,17)18/h3-6H,2,7-10H2,1H3,(H,19,23)
InChIKeyLVRQCAAFDYSBCG-UHFFFAOYSA-N
MW378.69 g/mol
LogP3.05
Rot. Bonds3

About 2,2,2-trichloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide

2,2,2-trichloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide (PubChem CID 3818372) has the molecular formula C15H18Cl3N3O2 and a molecular weight of 378.69 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
PubChem CID3818372
Molecular FormulaC15H18Cl3N3O2
Molecular Weight378.69 g/mol
Exact Mass377.05
IUPAC Name2,2,2-trichloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)CC1
InChIInChI=1S/C15H18Cl3N3O2/c1-2-13(22)21-9-7-20(8-10-21)12-5-3-11(4-6-12)19-14(23)15(16,17)18/h3-6H,2,7-10H2,1H3,(H,19,23)
InChIKeyLVRQCAAFDYSBCG-UHFFFAOYSA-N
XLogP3.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.69
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,2,2-trichloroacetamide
CID 3807115
[4-(4-propanoylpiperazin-1-yl)phenyl]thiourea
CID 50879805
2-chloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 1252414
3-chloro-4-methyl-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 4312093
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
N-[4-(4-acetylpiperazin-1-yl)phenyl]propanamide
CID 711710
3-methyl-2-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamoylamino]butanoic acid
CID 4899729
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 6461848
4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 3486849
2-chloro-N-[4-[4-(2-chloroacetyl)piperazin-1-yl]phenyl]acetamide
CID 15341403
1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]propan-1-one
CID 91674743
(E)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 51985354

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide (CID 3818372) is 2,2,2-trichloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide is CCC(=O)N1CCN(c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)CC1.
What is the InChIKey of 2,2,2-trichloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is LVRQCAAFDYSBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl3N3O2/c1-2-13(22)21-9-7-20(8-10-21)12-5-3-11(4-6-12)19-14(23)15(16,17)18/h3-6H,2,7-10H2,1H3,(H,19,23).
What are the key properties of 2,2,2-trichloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide?
2,2,2-trichloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 378.69 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 3818372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).