2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide

C19H20ClN3O5 — CID 24682249

IUPAC2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
SMILESCN(CC(=O)NCC1COc2ccccc2O1)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H20ClN3O5/c1-22(10-13-8-14(23(25)26)6-7-16(13)20)11-19(24)21-9-15-12-27-17-4-2-3-5-18(17)28-15/h2-8,15H,9-12H2,1H3,(H,21,24)
InChIKeyYJMNCCQDCSDADI-UHFFFAOYSA-N
MW405.84 g/mol
LogP2.64
Rot. Bonds7

About 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide

2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide (PubChem CID 24682249) has the molecular formula C19H20ClN3O5 and a molecular weight of 405.84 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
PubChem CID24682249
Molecular FormulaC19H20ClN3O5
Molecular Weight405.84 g/mol
Exact Mass405.11
IUPAC Name2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
SMILESCN(CC(=O)NCC1COc2ccccc2O1)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H20ClN3O5/c1-22(10-13-8-14(23(25)26)6-7-16(13)20)11-19(24)21-9-15-12-27-17-4-2-3-5-18(17)28-15/h2-8,15H,9-12H2,1H3,(H,21,24)
InChIKeyYJMNCCQDCSDADI-UHFFFAOYSA-N
XLogP2.64
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 52.64
H-Bond Donors ≤ 51
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

2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide
CID 7924883
2-[(2-bromophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 24534428
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(dimethylamino)-5-nitrobenzamide
CID 51154791
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 55356232
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51298845
2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076647
N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetamide
CID 17412169
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 27247904
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-nitroaniline
CID 43009208
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitroacetamide
CID 108814523
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea
CID 39972974
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 18087589

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The IUPAC name of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide (CID 24682249) is 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide is CN(CC(=O)NCC1COc2ccccc2O1)Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The InChIKey is YJMNCCQDCSDADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O5/c1-22(10-13-8-14(23(25)26)6-7-16(13)20)11-19(24)21-9-15-12-27-17-4-2-3-5-18(17)28-15/h2-8,15H,9-12H2,1H3,(H,21,24).
What are the key properties of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide has a molecular weight of 405.84 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide is sourced from PubChem (CID 24682249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).