4-(3-methylbutoxy)-N-(2-methyl-3-nitrophenyl)benzamide

C19H22N2O4 — CID 4948152

IUPAC4-(3-methylbutoxy)-N-(2-methyl-3-nitrophenyl)benzamide
SMILESCc1c(NC(=O)c2ccc(OCCC(C)C)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O4/c1-13(2)11-12-25-16-9-7-15(8-10-16)19(22)20-17-5-4-6-18(14(17)3)21(23)24/h4-10,13H,11-12H2,1-3H3,(H,20,22)
InChIKeyBMKZRQAHDWURBW-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.58
Rot. Bonds7

About 4-(3-methylbutoxy)-N-(2-methyl-3-nitrophenyl)benzamide

4-(3-methylbutoxy)-N-(2-methyl-3-nitrophenyl)benzamide (PubChem CID 4948152) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-(3-methylbutoxy)-N-(2-methyl-3-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-(3-methylbutoxy)-N-(2-methyl-3-nitrophenyl)benzamide
PubChem CID4948152
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name4-(3-methylbutoxy)-N-(2-methyl-3-nitrophenyl)benzamide
SMILESCc1c(NC(=O)c2ccc(OCCC(C)C)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O4/c1-13(2)11-12-25-16-9-7-15(8-10-16)19(22)20-17-5-4-6-18(14(17)3)21(23)24/h4-10,13H,11-12H2,1-3H3,(H,20,22)
InChIKeyBMKZRQAHDWURBW-UHFFFAOYSA-N
XLogP4.58
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(2-ethoxyethoxy)-N-(2-methyl-3-nitrophenyl)benzamide
CID 17112581
N-(2-methyl-3-nitrophenyl)-4-phenylmethoxybenzamide
CID 9395656
N-(2-methyl-3-nitrophenyl)-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 26737793
4-(aminomethyl)-N-(2-methyl-3-nitrophenyl)benzamide
CID 43708480
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327
4-(3-methylbutoxy)-N-(2-propan-2-ylphenyl)benzamide
CID 17093762
4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4948861
N-(2-methyl-3-nitrophenyl)-3-propan-2-yloxybenzamide
CID 17142403
4-[2-(2-methyl-3-nitroanilino)-2-oxoethoxy]benzamide
CID 31732776
N-(2-methyl-3-nitrophenyl)-2-(4-propanoylphenoxy)acetamide
CID 18190903
3-bromo-N-(2-methyl-3-nitrophenyl)-4-propoxybenzamide
CID 17342695
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide
CID 4928167

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutoxy)-N-(2-methyl-3-nitrophenyl)benzamide?
The IUPAC name of 4-(3-methylbutoxy)-N-(2-methyl-3-nitrophenyl)benzamide (CID 4948152) is 4-(3-methylbutoxy)-N-(2-methyl-3-nitrophenyl)benzamide.
What is the SMILES notation for 4-(3-methylbutoxy)-N-(2-methyl-3-nitrophenyl)benzamide?
The canonical SMILES for 4-(3-methylbutoxy)-N-(2-methyl-3-nitrophenyl)benzamide is Cc1c(NC(=O)c2ccc(OCCC(C)C)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methylbutoxy)-N-(2-methyl-3-nitrophenyl)benzamide?
The InChIKey is BMKZRQAHDWURBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-13(2)11-12-25-16-9-7-15(8-10-16)19(22)20-17-5-4-6-18(14(17)3)21(23)24/h4-10,13H,11-12H2,1-3H3,(H,20,22).
What are the key properties of 4-(3-methylbutoxy)-N-(2-methyl-3-nitrophenyl)benzamide?
4-(3-methylbutoxy)-N-(2-methyl-3-nitrophenyl)benzamide has a molecular weight of 342.40 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutoxy)-N-(2-methyl-3-nitrophenyl)benzamide is sourced from PubChem (CID 4948152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).