1-[4-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-4-pyridin-2-ylbutan-1-one

C21H26ClN3O2 — CID 97018188

IUPAC1-[4-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-4-pyridin-2-ylbutan-1-one
SMILESO=C(CCCc1ccccn1)N1CCN([C@@H](CO)c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H26ClN3O2/c22-18-6-3-5-17(15-18)20(16-26)24-11-13-25(14-12-24)21(27)9-4-8-19-7-1-2-10-23-19/h1-3,5-7,10,15,20,26H,4,8-9,11-14,16H2/t20-/m0/s1
InChIKeyIGTGHIAMRPFOIU-FQEVSTJZSA-N
MW387.91 g/mol
LogP2.94
Rot. Bonds7

About 1-[4-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-4-pyridin-2-ylbutan-1-one

1-[4-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-4-pyridin-2-ylbutan-1-one (PubChem CID 97018188) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 1-[4-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-4-pyridin-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-4-pyridin-2-ylbutan-1-one
PubChem CID97018188
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name1-[4-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-4-pyridin-2-ylbutan-1-one
SMILESO=C(CCCc1ccccn1)N1CCN([C@@H](CO)c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H26ClN3O2/c22-18-6-3-5-17(15-18)20(16-26)24-11-13-25(14-12-24)21(27)9-4-8-19-7-1-2-10-23-19/h1-3,5-7,10,15,20,26H,4,8-9,11-14,16H2/t20-/m0/s1
InChIKeyIGTGHIAMRPFOIU-FQEVSTJZSA-N
XLogP2.94
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-4-pyridin-2-ylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-4-pyridin-2-ylbutan-1-one?
The IUPAC name of 1-[4-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-4-pyridin-2-ylbutan-1-one (CID 97018188) is 1-[4-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-4-pyridin-2-ylbutan-1-one.
What is the SMILES notation for 1-[4-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-4-pyridin-2-ylbutan-1-one?
The canonical SMILES for 1-[4-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-4-pyridin-2-ylbutan-1-one is O=C(CCCc1ccccn1)N1CCN([C@@H](CO)c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-4-pyridin-2-ylbutan-1-one?
The InChIKey is IGTGHIAMRPFOIU-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c22-18-6-3-5-17(15-18)20(16-26)24-11-13-25(14-12-24)21(27)9-4-8-19-7-1-2-10-23-19/h1-3,5-7,10,15,20,26H,4,8-9,11-14,16H2/t20-/m0/s1.
What are the key properties of 1-[4-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-4-pyridin-2-ylbutan-1-one?
1-[4-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-4-pyridin-2-ylbutan-1-one has a molecular weight of 387.91 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-4-pyridin-2-ylbutan-1-one is sourced from PubChem (CID 97018188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).