4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(1,3,5-trimethylpyrazol-4-yl)butanamide

C18H21N3O4 — CID 30710459

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(1,3,5-trimethylpyrazol-4-yl)butanamide
SMILESCc1nn(C)c(C)c1NC(=O)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H21N3O4/c1-11-18(12(2)21(3)20-11)19-17(23)7-5-14(22)13-4-6-15-16(10-13)25-9-8-24-15/h4,6,10H,5,7-9H2,1-3H3,(H,19,23)
InChIKeyYZCSOARKVWAHGT-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.41
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(1,3,5-trimethylpyrazol-4-yl)butanamide

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(1,3,5-trimethylpyrazol-4-yl)butanamide (PubChem CID 30710459) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(1,3,5-trimethylpyrazol-4-yl)butanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(1,3,5-trimethylpyrazol-4-yl)butanamide
PubChem CID30710459
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(1,3,5-trimethylpyrazol-4-yl)butanamide
SMILESCc1nn(C)c(C)c1NC(=O)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H21N3O4/c1-11-18(12(2)21(3)20-11)19-17(23)7-5-14(22)13-4-6-15-16(10-13)25-9-8-24-15/h4,6,10H,5,7-9H2,1-3H3,(H,19,23)
InChIKeyYZCSOARKVWAHGT-UHFFFAOYSA-N
XLogP2.41
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-oxo-4-phenyl-N-(1,3,5-trimethylpyrazol-4-yl)butanamide
CID 20969113
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)-4-oxobutanamide
CID 51158632
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(2-propan-2-ylpyrazol-3-yl)butanamide
CID 78772171
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-pyridin-4-ylbutanamide
CID 51193915
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 29198112
N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-oxobutanamide
CID 3804347
2-(1,3-benzodioxol-5-yloxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 9137727
N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 110355187
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90354493
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8649207
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-morpholin-4-ylphenyl)-4-oxobutanamide
CID 110426277
methyl (3R)-3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]amino]butanoate
CID 95767085

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(1,3,5-trimethylpyrazol-4-yl)butanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(1,3,5-trimethylpyrazol-4-yl)butanamide (CID 30710459) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(1,3,5-trimethylpyrazol-4-yl)butanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(1,3,5-trimethylpyrazol-4-yl)butanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(1,3,5-trimethylpyrazol-4-yl)butanamide is Cc1nn(C)c(C)c1NC(=O)CCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(1,3,5-trimethylpyrazol-4-yl)butanamide?
The InChIKey is YZCSOARKVWAHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-11-18(12(2)21(3)20-11)19-17(23)7-5-14(22)13-4-6-15-16(10-13)25-9-8-24-15/h4,6,10H,5,7-9H2,1-3H3,(H,19,23).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(1,3,5-trimethylpyrazol-4-yl)butanamide?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(1,3,5-trimethylpyrazol-4-yl)butanamide has a molecular weight of 343.38 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(1,3,5-trimethylpyrazol-4-yl)butanamide is sourced from PubChem (CID 30710459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).