1-[4-(azetidin-3-yl)piperazin-1-yl]-3-(4,5-dichloro-2-hydroxyphenyl)propan-1-one

C16H21Cl2N3O2 — CID 134599281

IUPAC1-[4-(azetidin-3-yl)piperazin-1-yl]-3-(4,5-dichloro-2-hydroxyphenyl)propan-1-one
SMILESO=C(CCc1cc(Cl)c(Cl)cc1O)N1CCN(C2CNC2)CC1
InChIInChI=1S/C16H21Cl2N3O2/c17-13-7-11(15(22)8-14(13)18)1-2-16(23)21-5-3-20(4-6-21)12-9-19-10-12/h7-8,12,19,22H,1-6,9-10H2
InChIKeyIIMVADIIOWNWNX-UHFFFAOYSA-N
MW358.27 g/mol
LogP1.75
Rot. Bonds4

About 1-[4-(azetidin-3-yl)piperazin-1-yl]-3-(4,5-dichloro-2-hydroxyphenyl)propan-1-one

1-[4-(azetidin-3-yl)piperazin-1-yl]-3-(4,5-dichloro-2-hydroxyphenyl)propan-1-one (PubChem CID 134599281) has the molecular formula C16H21Cl2N3O2 and a molecular weight of 358.27 g/mol. Its IUPAC name is 1-[4-(azetidin-3-yl)piperazin-1-yl]-3-(4,5-dichloro-2-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(azetidin-3-yl)piperazin-1-yl]-3-(4,5-dichloro-2-hydroxyphenyl)propan-1-one
PubChem CID134599281
Molecular FormulaC16H21Cl2N3O2
Molecular Weight358.27 g/mol
Exact Mass357.10
IUPAC Name1-[4-(azetidin-3-yl)piperazin-1-yl]-3-(4,5-dichloro-2-hydroxyphenyl)propan-1-one
SMILESO=C(CCc1cc(Cl)c(Cl)cc1O)N1CCN(C2CNC2)CC1
InChIInChI=1S/C16H21Cl2N3O2/c17-13-7-11(15(22)8-14(13)18)1-2-16(23)21-5-3-20(4-6-21)12-9-19-10-12/h7-8,12,19,22H,1-6,9-10H2
InChIKeyIIMVADIIOWNWNX-UHFFFAOYSA-N
XLogP1.75
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-(azetidin-3-yl)piperazin-1-yl]-3-(4,5-dichloro-2-hydroxyphenyl)propan-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-(azetidin-3-yl)piperazin-1-yl]-3-(4,5-dichloro-2-hydroxyphenyl)propan-1-one?
The IUPAC name of 1-[4-(azetidin-3-yl)piperazin-1-yl]-3-(4,5-dichloro-2-hydroxyphenyl)propan-1-one (CID 134599281) is 1-[4-(azetidin-3-yl)piperazin-1-yl]-3-(4,5-dichloro-2-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(azetidin-3-yl)piperazin-1-yl]-3-(4,5-dichloro-2-hydroxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-(azetidin-3-yl)piperazin-1-yl]-3-(4,5-dichloro-2-hydroxyphenyl)propan-1-one is O=C(CCc1cc(Cl)c(Cl)cc1O)N1CCN(C2CNC2)CC1.
What is the InChIKey of 1-[4-(azetidin-3-yl)piperazin-1-yl]-3-(4,5-dichloro-2-hydroxyphenyl)propan-1-one?
The InChIKey is IIMVADIIOWNWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O2/c17-13-7-11(15(22)8-14(13)18)1-2-16(23)21-5-3-20(4-6-21)12-9-19-10-12/h7-8,12,19,22H,1-6,9-10H2.
What are the key properties of 1-[4-(azetidin-3-yl)piperazin-1-yl]-3-(4,5-dichloro-2-hydroxyphenyl)propan-1-one?
1-[4-(azetidin-3-yl)piperazin-1-yl]-3-(4,5-dichloro-2-hydroxyphenyl)propan-1-one has a molecular weight of 358.27 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azetidin-3-yl)piperazin-1-yl]-3-(4,5-dichloro-2-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 134599281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).