N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylacetamide

C18H22N4O5 — CID 51434962

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylacetamide
SMILESCCN(C[C@@H]1COc2ccccc2O1)C(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C18H22N4O5/c1-4-20(9-14-11-26-15-7-5-6-8-16(15)27-14)17(23)10-21-13(3)18(22(24)25)12(2)19-21/h5-8,14H,4,9-11H2,1-3H3/t14-/m1/s1
InChIKeyFKGQTTNGJUWREA-CQSZACIVSA-N
MW374.40 g/mol
LogP2.10
Rot. Bonds6

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylacetamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylacetamide (PubChem CID 51434962) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylacetamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylacetamide
PubChem CID51434962
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylacetamide
SMILESCCN(C[C@@H]1COc2ccccc2O1)C(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C18H22N4O5/c1-4-20(9-14-11-26-15-7-5-6-8-16(15)27-14)17(23)10-21-13(3)18(22(24)25)12(2)19-21/h5-8,14H,4,9-11H2,1-3H3/t14-/m1/s1
InChIKeyFKGQTTNGJUWREA-CQSZACIVSA-N
XLogP2.10
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 55526023
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylethanesulfonamide
CID 42925286
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide
CID 43167892
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 8566479
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,3-dioxoisoindol-2-yl)-N-ethylpropanamide
CID 42904973
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 120761793
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-naphthalen-1-ylacetamide
CID 8501428
3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-4-nitrobenzamide
CID 97329069
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-phenoxypropanamide
CID 112791984
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-(4-phenylcyclohexyl)acetamide
CID 55588793
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-hydroxybenzamide
CID 112791959
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 9198018

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylacetamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylacetamide (CID 51434962) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylacetamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylacetamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylacetamide is CCN(C[C@@H]1COc2ccccc2O1)C(=O)Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylacetamide?
The InChIKey is FKGQTTNGJUWREA-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-4-20(9-14-11-26-15-7-5-6-8-16(15)27-14)17(23)10-21-13(3)18(22(24)25)12(2)19-21/h5-8,14H,4,9-11H2,1-3H3/t14-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylacetamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylacetamide has a molecular weight of 374.40 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylacetamide is sourced from PubChem (CID 51434962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).