1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3,4-dimethylphenyl)-1,3-diazinan-2-one

C26H32N4O4 — CID 59011798

IUPAC1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3,4-dimethylphenyl)-1,3-diazinan-2-one
SMILESCc1ccc(N2CCCN(CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1C
InChIInChI=1S/C26H32N4O4/c1-19-4-6-22(14-20(19)2)30-9-3-8-29(26(30)32)17-25(31)28-12-10-27(11-13-28)16-21-5-7-23-24(15-21)34-18-33-23/h4-7,14-15H,3,8-13,16-18H2,1-2H3
InChIKeyOPHYUIIIAOPTEI-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.01
Rot. Bonds5

About 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3,4-dimethylphenyl)-1,3-diazinan-2-one

1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3,4-dimethylphenyl)-1,3-diazinan-2-one (PubChem CID 59011798) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3,4-dimethylphenyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3,4-dimethylphenyl)-1,3-diazinan-2-one
PubChem CID59011798
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3,4-dimethylphenyl)-1,3-diazinan-2-one
SMILESCc1ccc(N2CCCN(CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1C
InChIInChI=1S/C26H32N4O4/c1-19-4-6-22(14-20(19)2)30-9-3-8-29(26(30)32)17-25(31)28-12-10-27(11-13-28)16-21-5-7-23-24(15-21)34-18-33-23/h4-7,14-15H,3,8-13,16-18H2,1-2H3
InChIKeyOPHYUIIIAOPTEI-UHFFFAOYSA-N
XLogP3.01
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 2315916
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 19293157
1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3-methyl-4-phenylmethoxyphenyl)-4H-pyrimidin-2-one
CID 68522058
3-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one
CID 37321212
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-(2-methylphenyl)butan-1-one
CID 110413622
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]-2-(tetrazol-1-yl)ethanone
CID 110854151
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone
CID 8786919
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 17088628
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(butylamino)ethanone
CID 108993053

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3,4-dimethylphenyl)-1,3-diazinan-2-one?
The IUPAC name of 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3,4-dimethylphenyl)-1,3-diazinan-2-one (CID 59011798) is 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3,4-dimethylphenyl)-1,3-diazinan-2-one.
What is the SMILES notation for 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3,4-dimethylphenyl)-1,3-diazinan-2-one?
The canonical SMILES for 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3,4-dimethylphenyl)-1,3-diazinan-2-one is Cc1ccc(N2CCCN(CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1C.
What is the InChIKey of 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3,4-dimethylphenyl)-1,3-diazinan-2-one?
The InChIKey is OPHYUIIIAOPTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-19-4-6-22(14-20(19)2)30-9-3-8-29(26(30)32)17-25(31)28-12-10-27(11-13-28)16-21-5-7-23-24(15-21)34-18-33-23/h4-7,14-15H,3,8-13,16-18H2,1-2H3.
What are the key properties of 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3,4-dimethylphenyl)-1,3-diazinan-2-one?
1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3,4-dimethylphenyl)-1,3-diazinan-2-one has a molecular weight of 464.57 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-(3,4-dimethylphenyl)-1,3-diazinan-2-one is sourced from PubChem (CID 59011798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).