N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(3-oxopiperazin-1-yl)acetamide

C18H25N3O4 — CID 17450970

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(3-oxopiperazin-1-yl)acetamide
SMILESCC(C)C(NC(=O)CN1CCNC(=O)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H25N3O4/c1-12(2)18(13-3-4-14-15(9-13)25-8-7-24-14)20-17(23)11-21-6-5-19-16(22)10-21/h3-4,9,12,18H,5-8,10-11H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyYLLOORFCKWBFKI-UHFFFAOYSA-N
MW347.42 g/mol
LogP0.70
Rot. Bonds5

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(3-oxopiperazin-1-yl)acetamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(3-oxopiperazin-1-yl)acetamide (PubChem CID 17450970) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(3-oxopiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(3-oxopiperazin-1-yl)acetamide
PubChem CID17450970
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(3-oxopiperazin-1-yl)acetamide
SMILESCC(C)C(NC(=O)CN1CCNC(=O)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H25N3O4/c1-12(2)18(13-3-4-14-15(9-13)25-8-7-24-14)20-17(23)11-21-6-5-19-16(22)10-21/h3-4,9,12,18H,5-8,10-11H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyYLLOORFCKWBFKI-UHFFFAOYSA-N
XLogP0.70
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-cyclopropyl-4-oxoimidazolidin-1-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 128710064
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(4-hydroxybutyl)piperazin-1-yl]acetamide
CID 95785955
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetamide
CID 9402120
ethyl 4-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8545853
ethyl 4-[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8545873
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3-hydroxypiperidin-1-yl)acetamide
CID 55409616
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 9258530
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772715
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
CID 40927625
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
CID 40927627
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9258397
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(1-methylimidazol-2-yl)piperazin-1-yl]acetamide
CID 97079237

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(3-oxopiperazin-1-yl)acetamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(3-oxopiperazin-1-yl)acetamide (CID 17450970) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(3-oxopiperazin-1-yl)acetamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(3-oxopiperazin-1-yl)acetamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(3-oxopiperazin-1-yl)acetamide is CC(C)C(NC(=O)CN1CCNC(=O)C1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(3-oxopiperazin-1-yl)acetamide?
The InChIKey is YLLOORFCKWBFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-12(2)18(13-3-4-14-15(9-13)25-8-7-24-14)20-17(23)11-21-6-5-19-16(22)10-21/h3-4,9,12,18H,5-8,10-11H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(3-oxopiperazin-1-yl)acetamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(3-oxopiperazin-1-yl)acetamide has a molecular weight of 347.42 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(3-oxopiperazin-1-yl)acetamide is sourced from PubChem (CID 17450970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).