2-(tert-butylamino)-N-(2-methyl-5-nitrophenyl)-3,5-dinitrobenzamide

C18H19N5O7 — CID 4626402

IUPAC2-(tert-butylamino)-N-(2-methyl-5-nitrophenyl)-3,5-dinitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NC(C)(C)C
InChIInChI=1S/C18H19N5O7/c1-10-5-6-11(21(25)26)8-14(10)19-17(24)13-7-12(22(27)28)9-15(23(29)30)16(13)20-18(2,3)4/h5-9,20H,1-4H3,(H,19,24)
InChIKeyPEUILYIMOCVVDI-UHFFFAOYSA-N
MW417.38 g/mol
LogP4.18
Rot. Bonds6

About 2-(tert-butylamino)-N-(2-methyl-5-nitrophenyl)-3,5-dinitrobenzamide

2-(tert-butylamino)-N-(2-methyl-5-nitrophenyl)-3,5-dinitrobenzamide (PubChem CID 4626402) has the molecular formula C18H19N5O7 and a molecular weight of 417.38 g/mol. Its IUPAC name is 2-(tert-butylamino)-N-(2-methyl-5-nitrophenyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound Name2-(tert-butylamino)-N-(2-methyl-5-nitrophenyl)-3,5-dinitrobenzamide
PubChem CID4626402
Molecular FormulaC18H19N5O7
Molecular Weight417.38 g/mol
Exact Mass417.13
IUPAC Name2-(tert-butylamino)-N-(2-methyl-5-nitrophenyl)-3,5-dinitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NC(C)(C)C
InChIInChI=1S/C18H19N5O7/c1-10-5-6-11(21(25)26)8-14(10)19-17(24)13-7-12(22(27)28)9-15(23(29)30)16(13)20-18(2,3)4/h5-9,20H,1-4H3,(H,19,24)
InChIKeyPEUILYIMOCVVDI-UHFFFAOYSA-N
XLogP4.18
TPSA170.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2,3-dimethyl-N-(2-methyl-5-nitrophenyl)benzamide
CID 30951453
N-(2,5-dimethylphenyl)-2-(methylamino)-5-nitrobenzamide
CID 16962982
2,4-dibromo-N-(2-methyl-5-nitrophenyl)benzamide
CID 103885202
N-(5-fluoro-2-methylphenyl)-2-iodo-5-nitrobenzamide
CID 38898747
5-chloro-2-hydroxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 828117
3-chloro-N-(2-methyl-5-nitrophenyl)-2-nitrobenzamide
CID 22238135
2-(2,5-dimethylanilino)-3,5-dinitrobenzoyl chloride
CID 132593361
2-(2,5-dimethylanilino)-3,5-dinitrobenzamide
CID 132593358
4-fluoro-N-(2-methyl-5-nitrophenyl)benzamide
CID 797390
2,3-difluoro-N-(2-methyl-5-nitrophenyl)pyridine-4-carboxamide
CID 105380524
2,6-dichloro-N-(2-methyl-5-nitrophenyl)benzamide
CID 4534169
2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 39753459

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-N-(2-methyl-5-nitrophenyl)-3,5-dinitrobenzamide?
The IUPAC name of 2-(tert-butylamino)-N-(2-methyl-5-nitrophenyl)-3,5-dinitrobenzamide (CID 4626402) is 2-(tert-butylamino)-N-(2-methyl-5-nitrophenyl)-3,5-dinitrobenzamide.
What is the SMILES notation for 2-(tert-butylamino)-N-(2-methyl-5-nitrophenyl)-3,5-dinitrobenzamide?
The canonical SMILES for 2-(tert-butylamino)-N-(2-methyl-5-nitrophenyl)-3,5-dinitrobenzamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NC(C)(C)C.
What is the InChIKey of 2-(tert-butylamino)-N-(2-methyl-5-nitrophenyl)-3,5-dinitrobenzamide?
The InChIKey is PEUILYIMOCVVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O7/c1-10-5-6-11(21(25)26)8-14(10)19-17(24)13-7-12(22(27)28)9-15(23(29)30)16(13)20-18(2,3)4/h5-9,20H,1-4H3,(H,19,24).
What are the key properties of 2-(tert-butylamino)-N-(2-methyl-5-nitrophenyl)-3,5-dinitrobenzamide?
2-(tert-butylamino)-N-(2-methyl-5-nitrophenyl)-3,5-dinitrobenzamide has a molecular weight of 417.38 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-N-(2-methyl-5-nitrophenyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 4626402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).