[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone

C22H22ClN3O4 — CID 90512916

IUPAC[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C22H22ClN3O4/c23-17-2-4-18(5-3-17)24-7-9-25(10-8-24)22(28)16-12-26(13-16)21(27)15-1-6-19-20(11-15)30-14-29-19/h1-6,11,16H,7-10,12-14H2
InChIKeyBADAGCMVTPURON-UHFFFAOYSA-N
MW427.89 g/mol
LogP2.49
Rot. Bonds3

About [1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone

[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 90512916) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is [1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
PubChem CID90512916
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C22H22ClN3O4/c23-17-2-4-18(5-3-17)24-7-9-25(10-8-24)22(28)16-12-26(13-16)21(27)15-1-6-19-20(11-15)30-14-29-19/h1-6,11,16H,7-10,12-14H2
InChIKeyBADAGCMVTPURON-UHFFFAOYSA-N
XLogP2.49
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 90512722
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 90512943
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-cyclohexylmethanone
CID 113079595
(4-chlorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methanone
CID 110363916
1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565610
1-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 3238991
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-piperidin-4-ylmethanone
CID 119278638
2-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 120549237
1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 113077448
1,3-benzodioxol-5-yl-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 798083

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone (CID 90512916) is [1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of [1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is BADAGCMVTPURON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c23-17-2-4-18(5-3-17)24-7-9-25(10-8-24)22(28)16-12-26(13-16)21(27)15-1-6-19-20(11-15)30-14-29-19/h1-6,11,16H,7-10,12-14H2.
What are the key properties of [1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone?
[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 427.89 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 90512916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).