1-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-2-one

C20H24N4O3 — CID 77091740

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-2-one
SMILESCN(C)c1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)C(=O)C2)cn1
InChIInChI=1S/C20H24N4O3/c1-22(2)19-6-4-16(10-21-19)11-23-7-8-24(20(25)13-23)12-15-3-5-17-18(9-15)27-14-26-17/h3-6,9-10H,7-8,11-14H2,1-2H3
InChIKeyGRHBAOMASRNKDS-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.72
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-2-one

1-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-2-one (PubChem CID 77091740) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-2-one
PubChem CID77091740
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-2-one
SMILESCN(C)c1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)C(=O)C2)cn1
InChIInChI=1S/C20H24N4O3/c1-22(2)19-6-4-16(10-21-19)11-23-7-8-24(20(25)13-23)12-15-3-5-17-18(9-15)27-14-26-17/h3-6,9-10H,7-8,11-14H2,1-2H3
InChIKeyGRHBAOMASRNKDS-UHFFFAOYSA-N
XLogP1.72
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one
CID 117013566
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-methylindol-6-yl)methyl]piperazin-2-one
CID 77080701
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N,N-dimethylpyrimidin-4-amine
CID 122282156
1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione
CID 64955374
1-[7-(1,3-benzodioxol-5-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]-N,N-dimethylmethanamine
CID 97467296
2-[4-(1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]pyridine-4-carbonitrile
CID 39796820
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 121174182
1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 47050188
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 71745802
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
1-(1,3-benzodioxol-5-ylmethyl)-4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperazin-2-one
CID 56873501

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-2-one (CID 77091740) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-2-one is CN(C)c1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)C(=O)C2)cn1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-2-one?
The InChIKey is GRHBAOMASRNKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-22(2)19-6-4-16(10-21-19)11-23-7-8-24(20(25)13-23)12-15-3-5-17-18(9-15)27-14-26-17/h3-6,9-10H,7-8,11-14H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-2-one?
1-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-2-one has a molecular weight of 368.44 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-2-one is sourced from PubChem (CID 77091740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).