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

C25H25N3O6 — CID 3364877

IUPAC2-(N-ethyl-3-methylanilino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
SMILESCCN(c1cccc(C)c1)C(C(=O)Nc1ccc(OC)cc1)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C25H25N3O6/c1-4-27(18-7-5-6-16(2)12-18)24(25(29)26-17-8-10-19(32-3)11-9-17)20-13-22-23(34-15-33-22)14-21(20)28(30)31/h5-14,24H,4,15H2,1-3H3,(H,26,29)
InChIKeyHGAZVQWDLSGUKZ-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.85
Rot. Bonds8

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

2-(N-ethyl-3-methylanilino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 3364877) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is 2-(N-ethyl-3-methylanilino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-(N-ethyl-3-methylanilino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
PubChem CID3364877
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name2-(N-ethyl-3-methylanilino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
SMILESCCN(c1cccc(C)c1)C(C(=O)Nc1ccc(OC)cc1)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C25H25N3O6/c1-4-27(18-7-5-6-16(2)12-18)24(25(29)26-17-8-10-19(32-3)11-9-17)20-13-22-23(34-15-33-22)14-21(20)28(30)31/h5-14,24H,4,15H2,1-3H3,(H,26,29)
InChIKeyHGAZVQWDLSGUKZ-UHFFFAOYSA-N
XLogP4.85
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.85
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-(N-ethyl-3-methylanilino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-(N-ethyl-3-methylanilino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide (CID 3364877) is 2-(N-ethyl-3-methylanilino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-(N-ethyl-3-methylanilino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-(N-ethyl-3-methylanilino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide is CCN(c1cccc(C)c1)C(C(=O)Nc1ccc(OC)cc1)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 2-(N-ethyl-3-methylanilino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The InChIKey is HGAZVQWDLSGUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-4-27(18-7-5-6-16(2)12-18)24(25(29)26-17-8-10-19(32-3)11-9-17)20-13-22-23(34-15-33-22)14-21(20)28(30)31/h5-14,24H,4,15H2,1-3H3,(H,26,29).
What are the key properties of 2-(N-ethyl-3-methylanilino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
2-(N-ethyl-3-methylanilino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 463.49 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-3-methylanilino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 3364877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).