3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide

C24H32N4O3 — CID 46055638

IUPAC3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1cccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C24H32N4O3/c1-26(2)9-8-25-24(29)21-5-3-4-19(14-21)16-27-10-12-28(13-11-27)17-20-6-7-22-23(15-20)31-18-30-22/h3-7,14-15H,8-13,16-18H2,1-2H3,(H,25,29)
InChIKeyORMGFGOXYXUBFX-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.02
Rot. Bonds8

About 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide

3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 46055638) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID46055638
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1cccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C24H32N4O3/c1-26(2)9-8-25-24(29)21-5-3-4-19(14-21)16-27-10-12-28(13-11-27)17-20-6-7-22-23(15-20)31-18-30-22/h3-7,14-15H,8-13,16-18H2,1-2H3,(H,25,29)
InChIKeyORMGFGOXYXUBFX-UHFFFAOYSA-N
XLogP2.02
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
CID 42858767
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
CID 42858745
N-[2-(dimethylamino)ethyl]-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 46055599
3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111379640
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[di(propan-2-yl)amino]ethyl]pyridine-4-carboxamide
CID 117094552
N-(1,3-benzodioxol-5-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43921468
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9036253
N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-bromobenzamide
CID 4807042
N-[4-(dimethylamino)butyl]-1,3-benzodioxole-5-carboxamide
CID 110463600
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
3-N-(1,3-benzodioxol-5-yl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
CID 109053473

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide (CID 46055638) is 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCNC(=O)c1cccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is ORMGFGOXYXUBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-26(2)9-8-25-24(29)21-5-3-4-19(14-21)16-27-10-12-28(13-11-27)17-20-6-7-22-23(15-20)31-18-30-22/h3-7,14-15H,8-13,16-18H2,1-2H3,(H,25,29).
What are the key properties of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide?
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 424.55 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 46055638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).