4-butoxy-N-methyl-N-[(2-nitrophenyl)methyl]benzamide

C19H22N2O4 — CID 112819451

IUPAC4-butoxy-N-methyl-N-[(2-nitrophenyl)methyl]benzamide
SMILESCCCCOc1ccc(C(=O)N(C)Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H22N2O4/c1-3-4-13-25-17-11-9-15(10-12-17)19(22)20(2)14-16-7-5-6-8-18(16)21(23)24/h5-12H,3-4,13-14H2,1-2H3
InChIKeyJFFYIFNDNFSDHK-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.05
Rot. Bonds8

About 4-butoxy-N-methyl-N-[(2-nitrophenyl)methyl]benzamide

4-butoxy-N-methyl-N-[(2-nitrophenyl)methyl]benzamide (PubChem CID 112819451) has the molecular formula C19H22N2O4 and a molecular weight of 342.39 g/mol. Its IUPAC name is 4-butoxy-N-methyl-N-[(2-nitrophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-methyl-N-[(2-nitrophenyl)methyl]benzamide
PubChem CID112819451
Molecular FormulaC19H22N2O4
Molecular Weight342.39 g/mol
Exact Mass342.16
IUPAC Name4-butoxy-N-methyl-N-[(2-nitrophenyl)methyl]benzamide
SMILESCCCCOc1ccc(C(=O)N(C)Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H22N2O4/c1-3-4-13-25-17-11-9-15(10-12-17)19(22)20(2)14-16-7-5-6-8-18(16)21(23)24/h5-12H,3-4,13-14H2,1-2H3
InChIKeyJFFYIFNDNFSDHK-UHFFFAOYSA-N
XLogP4.05
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
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-(acetamidomethyl)-N-methyl-N-[(2-nitrophenyl)methyl]benzamide
CID 46412770
2-butyl-N-methyl-N-[(2-nitrophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 46687418
N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
1-N-cyclopropyl-4-N-methyl-4-N-[(2-nitrophenyl)methyl]benzene-1,4-dicarboxamide
CID 178070531
5-hydroxy-N-methyl-N-[(2-nitrophenyl)methyl]pyridine-3-carboxamide
CID 63858698
N-[(2-chlorophenyl)methyl]-4-ethoxy-N-methylbenzamide
CID 112790366
N-methyl-2-[(4-methylphenoxy)methyl]-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 39142612
4-ethyl-N-methyl-N-[(2-nitrophenyl)methyl]-5-propylthiophene-2-carboxamide
CID 112819464
N-methyl-N-[(2-methylphenyl)methyl]-4-nitrobenzamide
CID 27827757
5-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]thiophene-2-carboxamide
CID 46399191
methyl 4-[(2-nitrophenyl)methoxy]benzoate
CID 26218557
4-ethoxy-N-methyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide
CID 34107068

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-methyl-N-[(2-nitrophenyl)methyl]benzamide?
The IUPAC name of 4-butoxy-N-methyl-N-[(2-nitrophenyl)methyl]benzamide (CID 112819451) is 4-butoxy-N-methyl-N-[(2-nitrophenyl)methyl]benzamide.
What is the SMILES notation for 4-butoxy-N-methyl-N-[(2-nitrophenyl)methyl]benzamide?
The canonical SMILES for 4-butoxy-N-methyl-N-[(2-nitrophenyl)methyl]benzamide is CCCCOc1ccc(C(=O)N(C)Cc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-butoxy-N-methyl-N-[(2-nitrophenyl)methyl]benzamide?
The InChIKey is JFFYIFNDNFSDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-3-4-13-25-17-11-9-15(10-12-17)19(22)20(2)14-16-7-5-6-8-18(16)21(23)24/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 4-butoxy-N-methyl-N-[(2-nitrophenyl)methyl]benzamide?
4-butoxy-N-methyl-N-[(2-nitrophenyl)methyl]benzamide has a molecular weight of 342.39 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-methyl-N-[(2-nitrophenyl)methyl]benzamide is sourced from PubChem (CID 112819451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).