1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one

C21H21ClN2O4 — CID 108536946

IUPAC1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H21ClN2O4/c22-17-5-1-15(2-6-17)3-8-20(25)23-9-11-24(12-10-23)21(26)16-4-7-18-19(13-16)28-14-27-18/h1-2,4-7,13H,3,8-12,14H2
InChIKeyGLFBBGLVGNFLOL-UHFFFAOYSA-N
MW400.86 g/mol
LogP2.99
Rot. Bonds4

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

1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one (PubChem CID 108536946) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
PubChem CID108536946
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H21ClN2O4/c22-17-5-1-15(2-6-17)3-8-20(25)23-9-11-24(12-10-23)21(26)16-4-7-18-19(13-16)28-14-27-18/h1-2,4-7,13H,3,8-12,14H2
InChIKeyGLFBBGLVGNFLOL-UHFFFAOYSA-N
XLogP2.99
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881
3-(1,3-benzodioxol-5-yl)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 55716469
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 36869549
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
3-(4-chlorophenyl)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]propan-1-one
CID 108536950
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 110422667
1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 110368853
3-(4-chlorophenyl)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108543806
methyl 2-[4-[3-(1,3-benzodioxol-5-yl)propanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 43063805
1,3-benzodioxol-5-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642805
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one?
The IUPAC name of 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one (CID 108536946) is 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one?
The canonical SMILES for 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one is O=C(CCc1ccc(Cl)cc1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one?
The InChIKey is GLFBBGLVGNFLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c22-17-5-1-15(2-6-17)3-8-20(25)23-9-11-24(12-10-23)21(26)16-4-7-18-19(13-16)28-14-27-18/h1-2,4-7,13H,3,8-12,14H2.
What are the key properties of 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one?
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one has a molecular weight of 400.86 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one is sourced from PubChem (CID 108536946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).