N-(3-methoxyphenyl)-2-[methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]amino]acetamide

C19H21N3O6 — CID 8555182

IUPACN-(3-methoxyphenyl)-2-[methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]amino]acetamide
SMILESCOc1cccc(NC(=O)CN(C)Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1
InChIInChI=1S/C19H21N3O6/c1-21(10-18(23)20-15-4-3-5-17(8-15)26-2)9-13-6-16(22(24)25)7-14-11-27-12-28-19(13)14/h3-8H,9-12H2,1-2H3,(H,20,23)
InChIKeyNHJNIRJQPRYBFA-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.54
Rot. Bonds7

About N-(3-methoxyphenyl)-2-[methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]amino]acetamide

N-(3-methoxyphenyl)-2-[methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]amino]acetamide (PubChem CID 8555182) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]amino]acetamide
PubChem CID8555182
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC NameN-(3-methoxyphenyl)-2-[methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]amino]acetamide
SMILESCOc1cccc(NC(=O)CN(C)Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1
InChIInChI=1S/C19H21N3O6/c1-21(10-18(23)20-15-4-3-5-17(8-15)26-2)9-13-6-16(22(24)25)7-14-11-27-12-28-19(13)14/h3-8H,9-12H2,1-2H3,(H,20,23)
InChIKeyNHJNIRJQPRYBFA-UHFFFAOYSA-N
XLogP2.54
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
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

2-[(4-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide
CID 8761647
N-(3-methoxyphenyl)-2-[methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]acetamide
CID 9198763
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-nitro-4H-1,3-benzodioxin-8-yl)methanamine
CID 26511537
N-(3-methoxyphenyl)-2-[methyl-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]amino]acetamide
CID 27241090
2-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-(3-methoxyphenyl)acetamide
CID 8007102
N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanamine
CID 32537700
methyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate
CID 7705107
N-(4-methoxyphenyl)-2-[methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]acetamide
CID 2658350
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(3-methoxyphenyl)acetamide
CID 31379931
2-[(3-fluorophenyl)methyl-methylamino]-N-(3-methoxyphenyl)acetamide
CID 8909173
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide
CID 9104098
2-[(2,4-dichlorophenyl)methyl-methylamino]-N-(3-methoxyphenyl)acetamide
CID 9196918

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]amino]acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]amino]acetamide (CID 8555182) is N-(3-methoxyphenyl)-2-[methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]amino]acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]amino]acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]amino]acetamide is COc1cccc(NC(=O)CN(C)Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]amino]acetamide?
The InChIKey is NHJNIRJQPRYBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-21(10-18(23)20-15-4-3-5-17(8-15)26-2)9-13-6-16(22(24)25)7-14-11-27-12-28-19(13)14/h3-8H,9-12H2,1-2H3,(H,20,23).
What are the key properties of N-(3-methoxyphenyl)-2-[methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]amino]acetamide?
N-(3-methoxyphenyl)-2-[methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]amino]acetamide has a molecular weight of 387.39 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]amino]acetamide is sourced from PubChem (CID 8555182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).