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

C19H21N3O5 — CID 43009595

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide
SMILESCN(CC1COc2ccccc2O1)C(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O5/c1-20(2)15-9-8-13(10-16(15)22(24)25)19(23)21(3)11-14-12-26-17-6-4-5-7-18(17)27-14/h4-10,14H,11-12H2,1-3H3
InChIKeyZYDQISPDEYYEPW-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.57
Rot. Bonds5

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

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide (PubChem CID 43009595) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide
PubChem CID43009595
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide
SMILESCN(CC1COc2ccccc2O1)C(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O5/c1-20(2)15-9-8-13(10-16(15)22(24)25)19(23)21(3)11-14-12-26-17-6-4-5-7-18(17)27-14/h4-10,14H,11-12H2,1-3H3
InChIKeyZYDQISPDEYYEPW-UHFFFAOYSA-N
XLogP2.57
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-4-morpholin-4-yl-3-nitrobenzamide
CID 42905030
4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide
CID 55377046
4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide
CID 51873110
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 40633418
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxy-N,4-dimethylbenzamide
CID 51230534
3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-4-nitrobenzamide
CID 97329069
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 9199246
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,3-trimethylquinoxaline-6-carboxamide
CID 42894511
[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 43009573
4-amino-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-nitrobenzamide
CID 40939810
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413957
4-(diethylsulfamoyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 43009629

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide (CID 43009595) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide is CN(CC1COc2ccccc2O1)C(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide?
The InChIKey is ZYDQISPDEYYEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-20(2)15-9-8-13(10-16(15)22(24)25)19(23)21(3)11-14-12-26-17-6-4-5-7-18(17)27-14/h4-10,14H,11-12H2,1-3H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide has a molecular weight of 371.39 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 43009595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).