(4-benzylpiperazin-1-yl)-(2,3,5-trichloro-6-hydroxyphenyl)methanone

C18H17Cl3N2O2 — CID 112813669

IUPAC(4-benzylpiperazin-1-yl)-(2,3,5-trichloro-6-hydroxyphenyl)methanone
SMILESO=C(c1c(O)c(Cl)cc(Cl)c1Cl)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H17Cl3N2O2/c19-13-10-14(20)17(24)15(16(13)21)18(25)23-8-6-22(7-9-23)11-12-4-2-1-3-5-12/h1-5,10,24H,6-9,11H2
InChIKeyYBKKNPDWGVGGNZ-UHFFFAOYSA-N
MW399.71 g/mol
LogP4.31
Rot. Bonds3

About (4-benzylpiperazin-1-yl)-(2,3,5-trichloro-6-hydroxyphenyl)methanone

(4-benzylpiperazin-1-yl)-(2,3,5-trichloro-6-hydroxyphenyl)methanone (PubChem CID 112813669) has the molecular formula C18H17Cl3N2O2 and a molecular weight of 399.71 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(2,3,5-trichloro-6-hydroxyphenyl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(2,3,5-trichloro-6-hydroxyphenyl)methanone
PubChem CID112813669
Molecular FormulaC18H17Cl3N2O2
Molecular Weight399.71 g/mol
Exact Mass398.04
IUPAC Name(4-benzylpiperazin-1-yl)-(2,3,5-trichloro-6-hydroxyphenyl)methanone
SMILESO=C(c1c(O)c(Cl)cc(Cl)c1Cl)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H17Cl3N2O2/c19-13-10-14(20)17(24)15(16(13)21)18(25)23-8-6-22(7-9-23)11-12-4-2-1-3-5-12/h1-5,10,24H,6-9,11H2
InChIKeyYBKKNPDWGVGGNZ-UHFFFAOYSA-N
XLogP4.31
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.71
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
CID 18157465
[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
(4-benzylpiperazin-1-yl)-(3,5-dimethyl-1H-pyrazol-4-yl)methanone
CID 110695185
(4-benzylpiperazin-1-yl)-[3-[(2-chlorophenoxy)methyl]phenyl]methanone
CID 19289215
3-cyclopentyl-1-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]propan-1-one
CID 112821184
(2-chlorophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325396
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
(4-benzylpiperazin-1-yl)-(2-chloro-1-phenylindol-3-yl)methanone;hydrochloride
CID 76852601
(1-benzyl-3,5-dimethylpyrazol-4-yl)-(4-benzylpiperazin-1-yl)methanone
CID 9041474

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(2,3,5-trichloro-6-hydroxyphenyl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(2,3,5-trichloro-6-hydroxyphenyl)methanone (CID 112813669) is (4-benzylpiperazin-1-yl)-(2,3,5-trichloro-6-hydroxyphenyl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(2,3,5-trichloro-6-hydroxyphenyl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(2,3,5-trichloro-6-hydroxyphenyl)methanone is O=C(c1c(O)c(Cl)cc(Cl)c1Cl)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(2,3,5-trichloro-6-hydroxyphenyl)methanone?
The InChIKey is YBKKNPDWGVGGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3N2O2/c19-13-10-14(20)17(24)15(16(13)21)18(25)23-8-6-22(7-9-23)11-12-4-2-1-3-5-12/h1-5,10,24H,6-9,11H2.
What are the key properties of (4-benzylpiperazin-1-yl)-(2,3,5-trichloro-6-hydroxyphenyl)methanone?
(4-benzylpiperazin-1-yl)-(2,3,5-trichloro-6-hydroxyphenyl)methanone has a molecular weight of 399.71 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(2,3,5-trichloro-6-hydroxyphenyl)methanone is sourced from PubChem (CID 112813669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).