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

C19H21N3O5 — CID 27247904

IUPAC2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CN(C)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H21N3O5/c1-13-7-8-14(22(24)25)9-16(13)20-19(23)11-21(2)10-15-12-26-17-5-3-4-6-18(17)27-15/h3-9,15H,10-12H2,1-2H3,(H,20,23)/t15-/m0/s1
InChIKeyCEAUWPWQLKZKKF-HNNXBMFYSA-N
MW371.39 g/mol
LogP2.61
Rot. Bonds6

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

2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 27247904) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID27247904
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CN(C)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C19H21N3O5/c1-13-7-8-14(22(24)25)9-16(13)20-19(23)11-21(2)10-15-12-26-17-5-3-4-6-18(17)27-15/h3-9,15H,10-12H2,1-2H3,(H,20,23)/t15-/m0/s1
InChIKeyCEAUWPWQLKZKKF-HNNXBMFYSA-N
XLogP2.61
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.61
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

N-(2-methyl-5-nitrophenyl)-2-[methyl(oxan-2-ylmethyl)amino]acetamide
CID 86825215
N-(5-chloro-2-fluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 46562309
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 41088857
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 41088855
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(3-methylphenyl)acetamide
CID 40791115
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 51171522
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 8712213
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 31380171
N-(2-methyl-5-nitrophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 46628945
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 24682249
2-[(2-chlorophenyl)methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 9057976
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 55322378

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide (CID 27247904) is 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(C)C[C@H]1COc2ccccc2O1.
What is the InChIKey of 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is CEAUWPWQLKZKKF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-13-7-8-14(22(24)25)9-16(13)20-19(23)11-21(2)10-15-12-26-17-5-3-4-6-18(17)27-15/h3-9,15H,10-12H2,1-2H3,(H,20,23)/t15-/m0/s1.
What are the key properties of 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide?
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 371.39 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 27247904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).