1-[4-(cyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanone

C20H26N2O4 — CID 128562927

IUPAC1-[4-(cyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanone
SMILESCC1(C)CN(C(=O)C2CC2)CCN1C(=O)CC1COc2ccccc2O1
InChIInChI=1S/C20H26N2O4/c1-20(2)13-21(19(24)14-7-8-14)9-10-22(20)18(23)11-15-12-25-16-5-3-4-6-17(16)26-15/h3-6,14-15H,7-13H2,1-2H3
InChIKeyNMFFREJMBAHNPQ-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.08
Rot. Bonds3

About 1-[4-(cyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanone

1-[4-(cyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanone (PubChem CID 128562927) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[4-(cyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(cyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanone
PubChem CID128562927
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name1-[4-(cyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanone
SMILESCC1(C)CN(C(=O)C2CC2)CCN1C(=O)CC1COc2ccccc2O1
InChIInChI=1S/C20H26N2O4/c1-20(2)13-21(19(24)14-7-8-14)9-10-22(20)18(23)11-15-12-25-16-5-3-4-6-17(16)26-15/h3-6,14-15H,7-13H2,1-2H3
InChIKeyNMFFREJMBAHNPQ-UHFFFAOYSA-N
XLogP2.08
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-morpholin-4-ylethanone
CID 7332710
N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methylpiperidin-4-yl]cyclopropanecarboxamide
CID 121418475
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-[3-(fluoromethyl)pyrrolidin-1-yl]ethanone
CID 163351429
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 974800
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]acetate
CID 7304761
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methanone
CID 51150235
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylpiperidine-4-carboxamide
CID 175893248
2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 51150219
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylpiperidin-4-yl]-N-methylacetamide
CID 121418596
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
lithium (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidine-3-carboxylate
CID 66727429
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,4-dimethylpiperidine-4-carboxamide
CID 121418421

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanone?
The IUPAC name of 1-[4-(cyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanone (CID 128562927) is 1-[4-(cyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanone.
What is the SMILES notation for 1-[4-(cyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanone?
The canonical SMILES for 1-[4-(cyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanone is CC1(C)CN(C(=O)C2CC2)CCN1C(=O)CC1COc2ccccc2O1.
What is the InChIKey of 1-[4-(cyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanone?
The InChIKey is NMFFREJMBAHNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-20(2)13-21(19(24)14-7-8-14)9-10-22(20)18(23)11-15-12-25-16-5-3-4-6-17(16)26-15/h3-6,14-15H,7-13H2,1-2H3.
What are the key properties of 1-[4-(cyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanone?
1-[4-(cyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanone has a molecular weight of 358.44 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropanecarbonyl)-2,2-dimethylpiperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanone is sourced from PubChem (CID 128562927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).