2-(dimethylamino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide

C18H19N3O6 — CID 3359477

IUPAC2-(dimethylamino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
SMILESCOc1ccc(NC(=O)C(c2cc3c(cc2[N+](=O)[O-])OCO3)N(C)C)cc1
InChIInChI=1S/C18H19N3O6/c1-20(2)17(18(22)19-11-4-6-12(25-3)7-5-11)13-8-15-16(27-10-26-15)9-14(13)21(23)24/h4-9,17H,10H2,1-3H3,(H,19,22)
InChIKeyUMVMIOPSSRLOEX-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.57
Rot. Bonds6

About 2-(dimethylamino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide

2-(dimethylamino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 3359477) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-(dimethylamino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
PubChem CID3359477
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name2-(dimethylamino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
SMILESCOc1ccc(NC(=O)C(c2cc3c(cc2[N+](=O)[O-])OCO3)N(C)C)cc1
InChIInChI=1S/C18H19N3O6/c1-20(2)17(18(22)19-11-4-6-12(25-3)7-5-11)13-8-15-16(27-10-26-15)9-14(13)21(23)24/h4-9,17H,10H2,1-3H3,(H,19,22)
InChIKeyUMVMIOPSSRLOEX-UHFFFAOYSA-N
XLogP2.57
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-(dimethylamino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide (CID 3359477) is 2-(dimethylamino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-(dimethylamino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide is COc1ccc(NC(=O)C(c2cc3c(cc2[N+](=O)[O-])OCO3)N(C)C)cc1.
What is the InChIKey of 2-(dimethylamino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The InChIKey is UMVMIOPSSRLOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-20(2)17(18(22)19-11-4-6-12(25-3)7-5-11)13-8-15-16(27-10-26-15)9-14(13)21(23)24/h4-9,17H,10H2,1-3H3,(H,19,22).
What are the key properties of 2-(dimethylamino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
2-(dimethylamino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 373.37 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 3359477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).