3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-4-nitrobenzamide

C18H17ClN2O5 — CID 97329069

IUPAC3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-4-nitrobenzamide
SMILESCCN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C18H17ClN2O5/c1-2-20(10-13-11-25-16-5-3-4-6-17(16)26-13)18(22)12-7-8-15(21(23)24)14(19)9-12/h3-9,13H,2,10-11H2,1H3/t13-/m1/s1
InChIKeyAPWACQCVEDLBQU-CYBMUJFWSA-N
MW376.80 g/mol
LogP3.55
Rot. Bonds5

About 3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-4-nitrobenzamide

3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-4-nitrobenzamide (PubChem CID 97329069) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is 3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-4-nitrobenzamide
PubChem CID97329069
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-4-nitrobenzamide
SMILESCCN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C18H17ClN2O5/c1-2-20(10-13-11-25-16-5-3-4-6-17(16)26-13)18(22)12-7-8-15(21(23)24)14(19)9-12/h3-9,13H,2,10-11H2,1H3/t13-/m1/s1
InChIKeyAPWACQCVEDLBQU-CYBMUJFWSA-N
XLogP3.55
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-3-fluorobenzamide
CID 78771786
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-4-methoxybenzamide
CID 78711266
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide
CID 43009595
4-amino-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbenzamide
CID 119683223
3-(difluoromethoxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbenzamide
CID 78771763
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide
CID 43167892
4-(difluoromethoxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbenzamide
CID 78771578
4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide
CID 51873110
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-(methylsulfonylmethyl)benzamide
CID 55388537
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-hydroxybenzamide
CID 112791959
3-chloro-N-ethyl-N-(2-ethylbutyl)-4-nitrobenzamide
CID 82775046
methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate
CID 103873122

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-4-nitrobenzamide (CID 97329069) is 3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-4-nitrobenzamide is CCN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-4-nitrobenzamide?
The InChIKey is APWACQCVEDLBQU-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-2-20(10-13-11-25-16-5-3-4-6-17(16)26-13)18(22)12-7-8-15(21(23)24)14(19)9-12/h3-9,13H,2,10-11H2,1H3/t13-/m1/s1.
What are the key properties of 3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-4-nitrobenzamide?
3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-4-nitrobenzamide has a molecular weight of 376.80 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-4-nitrobenzamide is sourced from PubChem (CID 97329069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).