N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-bromobenzamide

C22H24BrN3O4 — CID 4807042

IUPACN-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-bromobenzamide
SMILESO=C(NCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Br)cc1
InChIInChI=1S/C22H24BrN3O4/c23-18-4-2-17(3-5-18)22(28)24-8-7-21(27)26-11-9-25(10-12-26)14-16-1-6-19-20(13-16)30-15-29-19/h1-6,13H,7-12,14-15H2,(H,24,28)
InChIKeyGJORVGGXUMCLIK-UHFFFAOYSA-N
MW474.36 g/mol
LogP2.64
Rot. Bonds6

About N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-bromobenzamide

N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-bromobenzamide (PubChem CID 4807042) has the molecular formula C22H24BrN3O4 and a molecular weight of 474.36 g/mol. Its IUPAC name is N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-bromobenzamide
PubChem CID4807042
Molecular FormulaC22H24BrN3O4
Molecular Weight474.36 g/mol
Exact Mass473.10
IUPAC NameN-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-bromobenzamide
SMILESO=C(NCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Br)cc1
InChIInChI=1S/C22H24BrN3O4/c23-18-4-2-17(3-5-18)22(28)24-8-7-21(27)26-11-9-25(10-12-26)14-16-1-6-19-20(13-16)30-15-29-19/h1-6,13H,7-12,14-15H2,(H,24,28)
InChIKeyGJORVGGXUMCLIK-UHFFFAOYSA-N
XLogP2.64
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]benzamide
CID 7964467
4-bromo-N-[3-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-3-oxopropyl]benzamide
CID 31094369
N-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]benzamide
CID 31607056
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(3-methylanilino)propan-1-one
CID 109029217
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-bromophenyl)prop-2-en-1-one
CID 1237612
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-ethylanilino)propan-1-one
CID 109029226
4-bromo-N-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide
CID 46653083
N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide
CID 17225692
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 46055638
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 109014526
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(butylamino)ethanone
CID 108993053

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-bromobenzamide?
The IUPAC name of N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-bromobenzamide (CID 4807042) is N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-bromobenzamide.
What is the SMILES notation for N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-bromobenzamide?
The canonical SMILES for N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-bromobenzamide is O=C(NCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Br)cc1.
What is the InChIKey of N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-bromobenzamide?
The InChIKey is GJORVGGXUMCLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O4/c23-18-4-2-17(3-5-18)22(28)24-8-7-21(27)26-11-9-25(10-12-26)14-16-1-6-19-20(13-16)30-15-29-19/h1-6,13H,7-12,14-15H2,(H,24,28).
What are the key properties of N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-bromobenzamide?
N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-bromobenzamide has a molecular weight of 474.36 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-bromobenzamide is sourced from PubChem (CID 4807042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).