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

C14H18N3O4+ — CID 6586939

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetamide
SMILESO=C(C[C@@H]1[NH2+]CCNC1=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H17N3O4/c18-13(8-10-14(19)16-4-3-15-10)17-9-1-2-11-12(7-9)21-6-5-20-11/h1-2,7,10,15H,3-6,8H2,(H,16,19)(H,17,18)/p+1/t10-/m0/s1
InChIKeyCQYXREJIOAYANE-JTQLQIEISA-O
MW292.32 g/mol
LogP-1.15
Rot. Bonds3

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetamide (PubChem CID 6586939) has the molecular formula C14H18N3O4+ and a molecular weight of 292.32 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetamide
PubChem CID6586939
Molecular FormulaC14H18N3O4+
Molecular Weight292.32 g/mol
Exact Mass292.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetamide
SMILESO=C(C[C@@H]1[NH2+]CCNC1=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H17N3O4/c18-13(8-10-14(19)16-4-3-15-10)17-9-1-2-11-12(7-9)21-6-5-20-11/h1-2,7,10,15H,3-6,8H2,(H,16,19)(H,17,18)/p+1/t10-/m0/s1
InChIKeyCQYXREJIOAYANE-JTQLQIEISA-O
XLogP-1.15
TPSA93.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetamide
CID 7325308
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dioxoimidazolidin-4-yl)acetamide
CID 110698561
N-[4-(difluoromethoxy)phenyl]-2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetamide
CID 7273609
dimethyl 5-[[2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 6956121
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-morpholin-2-ylacetamide;hydrochloride
CID 119669231
2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 11883474
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881714
2-cyclopentyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 47097716
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-2-ylacetamide
CID 43151261
2-(cyclopropylmethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;hydrochloride
CID 119669227

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetamide (CID 6586939) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetamide is O=C(C[C@@H]1[NH2+]CCNC1=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetamide?
The InChIKey is CQYXREJIOAYANE-JTQLQIEISA-O. The full InChI is InChI=1S/C14H17N3O4/c18-13(8-10-14(19)16-4-3-15-10)17-9-1-2-11-12(7-9)21-6-5-20-11/h1-2,7,10,15H,3-6,8H2,(H,16,19)(H,17,18)/p+1/t10-/m0/s1.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetamide has a molecular weight of 292.32 g/mol, XLogP of -1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetamide is sourced from PubChem (CID 6586939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).