N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

C18H21N3O4 — CID 134015996

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1C(=O)C(=O)NC(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H21N3O4/c1-10(13-5-6-14-15(9-13)25-8-7-24-14)19-18(23)17(22)16-11(2)20-21(4)12(16)3/h5-6,9-10H,7-8H2,1-4H3,(H,19,23)
InChIKeySQCMERWHKDSCDK-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.87
Rot. Bonds4

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 134015996) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID134015996
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1C(=O)C(=O)NC(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H21N3O4/c1-10(13-5-6-14-15(9-13)25-8-7-24-14)19-18(23)17(22)16-11(2)20-21(4)12(16)3/h5-6,9-10H,7-8H2,1-4H3,(H,19,23)
InChIKeySQCMERWHKDSCDK-UHFFFAOYSA-N
XLogP1.87
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 39911913
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 51537772
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 86852234
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 55473711
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 94016885
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,3-dimethylbutanamide
CID 47111685
2-tert-butylsulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 78792513
N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 94819757
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 96574637
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methoxypropanamide
CID 115588112
(E)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 52511073
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 51324007

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 134015996) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is Cc1nn(C)c(C)c1C(=O)C(=O)NC(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is SQCMERWHKDSCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-10(13-5-6-14-15(9-13)25-8-7-24-14)19-18(23)17(22)16-11(2)20-21(4)12(16)3/h5-6,9-10H,7-8H2,1-4H3,(H,19,23).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 343.38 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 134015996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).