2-[2-chloro-4-(4-piperidin-4-ylbutoxy)phenyl]-1-(3-methoxyazetidin-1-yl)ethanone

C21H31ClN2O3 — CID 123284650

IUPAC2-[2-chloro-4-(4-piperidin-4-ylbutoxy)phenyl]-1-(3-methoxyazetidin-1-yl)ethanone
SMILESCOC1CN(C(=O)Cc2ccc(OCCCCC3CCNCC3)cc2Cl)C1
InChIInChI=1S/C21H31ClN2O3/c1-26-19-14-24(15-19)21(25)12-17-5-6-18(13-20(17)22)27-11-3-2-4-16-7-9-23-10-8-16/h5-6,13,16,19,23H,2-4,7-12,14-15H2,1H3
InChIKeyQDZDFLGYZQGACA-UHFFFAOYSA-N
MW394.94 g/mol
LogP3.29
Rot. Bonds9

About 2-[2-chloro-4-(4-piperidin-4-ylbutoxy)phenyl]-1-(3-methoxyazetidin-1-yl)ethanone

2-[2-chloro-4-(4-piperidin-4-ylbutoxy)phenyl]-1-(3-methoxyazetidin-1-yl)ethanone (PubChem CID 123284650) has the molecular formula C21H31ClN2O3 and a molecular weight of 394.94 g/mol. Its IUPAC name is 2-[2-chloro-4-(4-piperidin-4-ylbutoxy)phenyl]-1-(3-methoxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-chloro-4-(4-piperidin-4-ylbutoxy)phenyl]-1-(3-methoxyazetidin-1-yl)ethanone
PubChem CID123284650
Molecular FormulaC21H31ClN2O3
Molecular Weight394.94 g/mol
Exact Mass394.20
IUPAC Name2-[2-chloro-4-(4-piperidin-4-ylbutoxy)phenyl]-1-(3-methoxyazetidin-1-yl)ethanone
SMILESCOC1CN(C(=O)Cc2ccc(OCCCCC3CCNCC3)cc2Cl)C1
InChIInChI=1S/C21H31ClN2O3/c1-26-19-14-24(15-19)21(25)12-17-5-6-18(13-20(17)22)27-11-3-2-4-16-7-9-23-10-8-16/h5-6,13,16,19,23H,2-4,7-12,14-15H2,1H3
InChIKeyQDZDFLGYZQGACA-UHFFFAOYSA-N
XLogP3.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.94
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(4-piperidin-4-ylbutoxy)phenyl]-1-(3-methoxyazetidin-1-yl)ethanone?
The IUPAC name of 2-[2-chloro-4-(4-piperidin-4-ylbutoxy)phenyl]-1-(3-methoxyazetidin-1-yl)ethanone (CID 123284650) is 2-[2-chloro-4-(4-piperidin-4-ylbutoxy)phenyl]-1-(3-methoxyazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-chloro-4-(4-piperidin-4-ylbutoxy)phenyl]-1-(3-methoxyazetidin-1-yl)ethanone?
The canonical SMILES for 2-[2-chloro-4-(4-piperidin-4-ylbutoxy)phenyl]-1-(3-methoxyazetidin-1-yl)ethanone is COC1CN(C(=O)Cc2ccc(OCCCCC3CCNCC3)cc2Cl)C1.
What is the InChIKey of 2-[2-chloro-4-(4-piperidin-4-ylbutoxy)phenyl]-1-(3-methoxyazetidin-1-yl)ethanone?
The InChIKey is QDZDFLGYZQGACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O3/c1-26-19-14-24(15-19)21(25)12-17-5-6-18(13-20(17)22)27-11-3-2-4-16-7-9-23-10-8-16/h5-6,13,16,19,23H,2-4,7-12,14-15H2,1H3.
What are the key properties of 2-[2-chloro-4-(4-piperidin-4-ylbutoxy)phenyl]-1-(3-methoxyazetidin-1-yl)ethanone?
2-[2-chloro-4-(4-piperidin-4-ylbutoxy)phenyl]-1-(3-methoxyazetidin-1-yl)ethanone has a molecular weight of 394.94 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(4-piperidin-4-ylbutoxy)phenyl]-1-(3-methoxyazetidin-1-yl)ethanone is sourced from PubChem (CID 123284650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).