N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-morpholin-4-yl-3-nitrobenzamide

C21H23N3O6 — CID 42905030

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-morpholin-4-yl-3-nitrobenzamide
SMILESCN(CC1COc2ccccc2O1)C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O6/c1-22(13-16-14-29-19-4-2-3-5-20(19)30-16)21(25)15-6-7-17(18(12-15)24(26)27)23-8-10-28-11-9-23/h2-7,12,16H,8-11,13-14H2,1H3
InChIKeyVSRLPMRTBAGVKO-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.34
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-morpholin-4-yl-3-nitrobenzamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 42905030) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID42905030
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-morpholin-4-yl-3-nitrobenzamide
SMILESCN(CC1COc2ccccc2O1)C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O6/c1-22(13-16-14-29-19-4-2-3-5-20(19)30-16)21(25)15-6-7-17(18(12-15)24(26)27)23-8-10-28-11-9-23/h2-7,12,16H,8-11,13-14H2,1H3
InChIKeyVSRLPMRTBAGVKO-UHFFFAOYSA-N
XLogP2.34
TPSA94.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.34
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

4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide
CID 55377046
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide
CID 43009595
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-morpholin-4-yl-5-sulfamoylbenzamide
CID 45352565
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 7408958
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 124839176
N-ethyl-4-morpholin-4-yl-3-nitro-N-phenylbenzamide
CID 2959730
4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide
CID 51873110
N-cyclohexyl-N-methyl-4-morpholin-4-yl-3-nitrobenzamide
CID 2969969
4-amino-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-nitrobenzamide
CID 40939810
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 31981968
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 40633418
N-ethyl-4-morpholin-4-yl-3-nitrobenzamide
CID 18162145

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-morpholin-4-yl-3-nitrobenzamide (CID 42905030) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-morpholin-4-yl-3-nitrobenzamide is CN(CC1COc2ccccc2O1)C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is VSRLPMRTBAGVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-22(13-16-14-29-19-4-2-3-5-20(19)30-16)21(25)15-6-7-17(18(12-15)24(26)27)23-8-10-28-11-9-23/h2-7,12,16H,8-11,13-14H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-morpholin-4-yl-3-nitrobenzamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 413.43 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 42905030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).