4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide

C18H20N2O4 — CID 2246098

IUPAC4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C18H20N2O4/c1-3-4-11-24-16-9-6-14(7-10-16)18(21)19-17-12-15(20(22)23)8-5-13(17)2/h5-10,12H,3-4,11H2,1-2H3,(H,19,21)
InChIKeyCWELMLQZPOLURZ-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.33
Rot. Bonds7

About 4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide

4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide (PubChem CID 2246098) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide
PubChem CID2246098
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C18H20N2O4/c1-3-4-11-24-16-9-6-14(7-10-16)18(21)19-17-12-15(20(22)23)8-5-13(17)2/h5-10,12H,3-4,11H2,1-2H3,(H,19,21)
InChIKeyCWELMLQZPOLURZ-UHFFFAOYSA-N
XLogP4.33
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 4950611
4-butoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4936149
N-(2-methyl-5-nitrophenyl)-4-prop-2-enoxybenzamide
CID 2993485
4-butoxy-3,5-dichloro-N-(2-methyl-5-nitrophenyl)benzamide
CID 18848350
4-[4-[(2-methyl-5-nitroanilino)methoxy]phenoxy]-N-(2-methyl-5-nitrophenyl)benzamide
CID 23531488
4-ethyl-N-(2-methyl-5-nitrophenyl)benzamide
CID 17102238
4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 19170787
4-butoxy-N-(5-chloro-2-methyl-4-nitrophenyl)benzamide
CID 17102214
N-(2,5-dimethylphenyl)-4-pentoxybenzamide
CID 4935012
N-(2-methyl-4-nitrophenyl)-4-(2-phenoxyethoxy)benzamide
CID 4952704
3-amino-N-(2-methyl-5-nitrophenyl)-4-propoxybenzamide
CID 110499809
4-fluoro-N-(2-methyl-5-nitrophenyl)benzamide
CID 797390

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide?
The IUPAC name of 4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide (CID 2246098) is 4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide.
What is the SMILES notation for 4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide?
The canonical SMILES for 4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide is CCCCOc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1.
What is the InChIKey of 4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide?
The InChIKey is CWELMLQZPOLURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-3-4-11-24-16-9-6-14(7-10-16)18(21)19-17-12-15(20(22)23)8-5-13(17)2/h5-10,12H,3-4,11H2,1-2H3,(H,19,21).
What are the key properties of 4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide?
4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide has a molecular weight of 328.37 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide is sourced from PubChem (CID 2246098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).