N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide

C17H21N3O6 — CID 121016821

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NCC(O)c2ccc3c(c2)OCCO3)C(=O)C1=O
InChIInChI=1S/C17H21N3O6/c1-2-19-5-6-20(16(23)15(19)22)17(24)18-10-12(21)11-3-4-13-14(9-11)26-8-7-25-13/h3-4,9,12,21H,2,5-8,10H2,1H3,(H,18,24)
InChIKeyCQXIJVMHLOXQFY-UHFFFAOYSA-N
MW363.37 g/mol
LogP-0.11
Rot. Bonds4

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide (PubChem CID 121016821) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
PubChem CID121016821
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NCC(O)c2ccc3c(c2)OCCO3)C(=O)C1=O
InChIInChI=1S/C17H21N3O6/c1-2-19-5-6-20(16(23)15(19)22)17(24)18-10-12(21)11-3-4-13-14(9-11)26-8-7-25-13/h3-4,9,12,21H,2,5-8,10H2,1H3,(H,18,24)
InChIKeyCQXIJVMHLOXQFY-UHFFFAOYSA-N
XLogP-0.11
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-3-ylamino)ethanol
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N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]benzamide
CID 119099537
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CID 94297321
2-(2-chlorophenyl)-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]acetamide
CID 124892016
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(phosphanylamino)ethanol
CID 155152100
N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-2-methylsulfanylbenzamide
CID 124892264
N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]thiophene-2-carboxamide
CID 94317247
N'-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 124892004
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-3-methylbutanamide
CID 104580505
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-3-thiophen-2-ylurea
CID 124605589

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide (CID 121016821) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)NCC(O)c2ccc3c(c2)OCCO3)C(=O)C1=O.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?
The InChIKey is CQXIJVMHLOXQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-2-19-5-6-20(16(23)15(19)22)17(24)18-10-12(21)11-3-4-13-14(9-11)26-8-7-25-13/h3-4,9,12,21H,2,5-8,10H2,1H3,(H,18,24).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 363.37 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 121016821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).