3-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]-1-(4-chlorophenyl)propan-1-one

C20H22Cl2N2O2 — CID 13457126

IUPAC3-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]-1-(4-chlorophenyl)propan-1-one
SMILESO=C(CCN1CCN(c2ccc(CO)c(Cl)c2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H22Cl2N2O2/c21-17-4-1-15(2-5-17)20(26)7-8-23-9-11-24(12-10-23)18-6-3-16(14-25)19(22)13-18/h1-6,13,25H,7-12,14H2
InChIKeyGOPGPQLQPZCPCZ-UHFFFAOYSA-N
MW393.31 g/mol
LogP3.88
Rot. Bonds6

About 3-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]-1-(4-chlorophenyl)propan-1-one

3-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]-1-(4-chlorophenyl)propan-1-one (PubChem CID 13457126) has the molecular formula C20H22Cl2N2O2 and a molecular weight of 393.31 g/mol. Its IUPAC name is 3-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]-1-(4-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name3-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]-1-(4-chlorophenyl)propan-1-one
PubChem CID13457126
Molecular FormulaC20H22Cl2N2O2
Molecular Weight393.31 g/mol
Exact Mass392.11
IUPAC Name3-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]-1-(4-chlorophenyl)propan-1-one
SMILESO=C(CCN1CCN(c2ccc(CO)c(Cl)c2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H22Cl2N2O2/c21-17-4-1-15(2-5-17)20(26)7-8-23-9-11-24(12-10-23)18-6-3-16(14-25)19(22)13-18/h1-6,13,25H,7-12,14H2
InChIKeyGOPGPQLQPZCPCZ-UHFFFAOYSA-N
XLogP3.88
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-(4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl)-1-(4-(dimethylamino)phenyl)-1-butanone
CID 32589
3-[4-(3-Chloro-4-hydroxymethyl-phenyl)-piperazin-1-yl]-1-(4-chloro-phenyl)-propan-1-ol
CID 9865446
(R)-3-[4-(3-Chloro-4-hydroxymethyl-phenyl)-piperazin-1-yl]-1-(4-chloro-phenyl)-propan-1-ol
CID 44283963
(S)-3-[4-(3-Chloro-4-hydroxymethyl-phenyl)-piperazin-1-yl]-1-(4-chloro-phenyl)-propan-1-ol
CID 44284013
4-[Bis[3-(p-chlorophenyl)propyl]amino]benzoic acid
CID 13371118
4-(4-((4'-Chloro-4,4-dimethyl(3,4,5,6-tetrahydro(1,1'-biphenyl))-2-yl)methyl)piperazin-1-yl)benzoic acid
CID 25058455
4-{[3-(4-Chlorophenyl)propyl](ethyl)amino}benzoic acid
CID 44278879
4-[[3-(p-Chlorophenyl)propyl]methylamino]benzoic acid
CID 44278886
(E)-1-(4-chlorophenyl)-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]prop-2-en-1-one
CID 73426319
(4-(4-Chlorophenyl-4-hydroxypiperidino)phenyl)-cyclopropyl-ketone
CID 121230854
4'-Chloro-2-hydroxy-4-(4-phenylpiperazine-1-yl)butyrophenone
CID 3050406
2-Chloro-4-[4-fluoro-4-(3-hydroxypropyl)piperidin-1-yl]benzoic acid
CID 146316214

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]-1-(4-chlorophenyl)propan-1-one?
The IUPAC name of 3-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]-1-(4-chlorophenyl)propan-1-one (CID 13457126) is 3-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]-1-(4-chlorophenyl)propan-1-one.
What is the SMILES notation for 3-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]-1-(4-chlorophenyl)propan-1-one?
The canonical SMILES for 3-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]-1-(4-chlorophenyl)propan-1-one is O=C(CCN1CCN(c2ccc(CO)c(Cl)c2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]-1-(4-chlorophenyl)propan-1-one?
The InChIKey is GOPGPQLQPZCPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O2/c21-17-4-1-15(2-5-17)20(26)7-8-23-9-11-24(12-10-23)18-6-3-16(14-25)19(22)13-18/h1-6,13,25H,7-12,14H2.
What are the key properties of 3-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]-1-(4-chlorophenyl)propan-1-one?
3-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]-1-(4-chlorophenyl)propan-1-one has a molecular weight of 393.31 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]-1-(4-chlorophenyl)propan-1-one is sourced from PubChem (CID 13457126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).