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

C28H31N3O3 — CID 42858745

IUPAC3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1cccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1)c1ccccc1
InChIInChI=1S/C28H31N3O3/c1-21(24-7-3-2-4-8-24)29-28(32)25-9-5-6-22(16-25)18-30-12-14-31(15-13-30)19-23-10-11-26-27(17-23)34-20-33-26/h2-11,16-17,21H,12-15,18-20H2,1H3,(H,29,32)
InChIKeyKINMBMYRJKJFHV-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.22
Rot. Bonds7

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

3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide (PubChem CID 42858745) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
PubChem CID42858745
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1cccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1)c1ccccc1
InChIInChI=1S/C28H31N3O3/c1-21(24-7-3-2-4-8-24)29-28(32)25-9-5-6-22(16-25)18-30-12-14-31(15-13-30)19-23-10-11-26-27(17-23)34-20-33-26/h2-11,16-17,21H,12-15,18-20H2,1H3,(H,29,32)
InChIKeyKINMBMYRJKJFHV-UHFFFAOYSA-N
XLogP4.22
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988779
3-[[4-(3,3-diphenylpropyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
CID 90761877
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone
CID 78694659
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 8531495
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 46055638
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
CID 8531474
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8531578
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-benzoylbenzamide
CID 6723606
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2S)-2-phenylbutyl]propanamide
CID 8546843
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8531521
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
N-benzhydryl-3-(morpholin-4-ylmethyl)benzamide
CID 43908479

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide?
The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide (CID 42858745) is 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide?
The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide is CC(NC(=O)c1cccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1)c1ccccc1.
What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide?
The InChIKey is KINMBMYRJKJFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-21(24-7-3-2-4-8-24)29-28(32)25-9-5-6-22(16-25)18-30-12-14-31(15-13-30)19-23-10-11-26-27(17-23)34-20-33-26/h2-11,16-17,21H,12-15,18-20H2,1H3,(H,29,32).
What are the key properties of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide?
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide has a molecular weight of 457.57 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 42858745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).