1-[4-[1-(3-chlorobenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone

C16H20ClN3O2 — CID 84579152

IUPAC1-[4-[1-(3-chlorobenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CN(C(=O)c3cccc(Cl)c3)C2)CC1
InChIInChI=1S/C16H20ClN3O2/c1-12(21)18-5-7-19(8-6-18)15-10-20(11-15)16(22)13-3-2-4-14(17)9-13/h2-4,9,15H,5-8,10-11H2,1H3
InChIKeyRFQUTQTTZTVMJQ-UHFFFAOYSA-N
MW321.81 g/mol
LogP1.33
Rot. Bonds2

About 1-[4-[1-(3-chlorobenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone

1-[4-[1-(3-chlorobenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone (PubChem CID 84579152) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 1-[4-[1-(3-chlorobenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(3-chlorobenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone
PubChem CID84579152
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name1-[4-[1-(3-chlorobenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CN(C(=O)c3cccc(Cl)c3)C2)CC1
InChIInChI=1S/C16H20ClN3O2/c1-12(21)18-5-7-19(8-6-18)15-10-20(11-15)16(22)13-3-2-4-14(17)9-13/h2-4,9,15H,5-8,10-11H2,1H3
InChIKeyRFQUTQTTZTVMJQ-UHFFFAOYSA-N
XLogP1.33
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[1-(3-hydroxybenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone
CID 84582046
1-[4-[1-(3-methoxybenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone
CID 84579499
(3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 3824852
(3-chlorophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 63106751
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 7026509
(3-chlorophenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid
CID 17369257
(3-chlorophenyl)-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]methanone
CID 121154441
N-[3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 33140395
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;oxalic acid
CID 90483391
(3-chlorophenyl)-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone
CID 138993897
1-[4-[1-[4-(trifluoromethyl)benzoyl]azetidin-3-yl]piperazin-1-yl]ethanone
CID 84582681
(3-chlorophenyl)-[4-[(3S)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone
CID 807187

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3-chlorobenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-(3-chlorobenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone (CID 84579152) is 1-[4-[1-(3-chlorobenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-(3-chlorobenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-(3-chlorobenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C2CN(C(=O)c3cccc(Cl)c3)C2)CC1.
What is the InChIKey of 1-[4-[1-(3-chlorobenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is RFQUTQTTZTVMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-12(21)18-5-7-19(8-6-18)15-10-20(11-15)16(22)13-3-2-4-14(17)9-13/h2-4,9,15H,5-8,10-11H2,1H3.
What are the key properties of 1-[4-[1-(3-chlorobenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone?
1-[4-[1-(3-chlorobenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 321.81 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3-chlorobenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 84579152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).