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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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).