N-ethyl-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H19N3O3 — CID 56741638

IUPACN-ethyl-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCN(CCn1cccn1)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C16H19N3O3/c1-2-18(10-11-19-9-5-8-17-19)16(20)15-12-21-13-6-3-4-7-14(13)22-15/h3-9,15H,2,10-12H2,1H3
InChIKeyNTYYMSIFOCAIOC-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.57
Rot. Bonds5

About N-ethyl-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-ethyl-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 56741638) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-ethyl-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID56741638
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC NameN-ethyl-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCN(CCn1cccn1)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C16H19N3O3/c1-2-18(10-11-19-9-5-8-17-19)16(20)15-12-21-13-6-3-4-7-14(13)22-15/h3-9,15H,2,10-12H2,1H3
InChIKeyNTYYMSIFOCAIOC-UHFFFAOYSA-N
XLogP1.57
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-ethyl-N-(2-pyrazol-1-ylethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 97279816
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
N,N-bis(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44883375
N-(2-cyanopropyl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 47071522
2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid
CID 63651788
(3S)-N-(3-imidazol-1-ylpropyl)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 99943887
(3S)-N-ethyl-8-methoxy-N-(2-pyrazol-1-ylethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 97144519
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrazol-1-ylbutanamide
CID 94821663
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95602567
(3R)-N,N-bis(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl chloride
CID 157116153
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazole
CID 129497522
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 94017188

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-ethyl-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 56741638) is N-ethyl-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-ethyl-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-ethyl-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCN(CCn1cccn1)C(=O)C1COc2ccccc2O1.
What is the InChIKey of N-ethyl-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is NTYYMSIFOCAIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-2-18(10-11-19-9-5-8-17-19)16(20)15-12-21-13-6-3-4-7-14(13)22-15/h3-9,15H,2,10-12H2,1H3.
What are the key properties of N-ethyl-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-ethyl-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 301.35 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 56741638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).