N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide

C18H20N2O4 — CID 3346211

IUPACN-(4-butylphenyl)-4-methoxy-3-nitrobenzamide
SMILESCCCCc1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20N2O4/c1-3-4-5-13-6-9-15(10-7-13)19-18(21)14-8-11-17(24-2)16(12-14)20(22)23/h6-12H,3-5H2,1-2H3,(H,19,21)
InChIKeyIGFTYNYNEILUOH-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.20
Rot. Bonds7

About N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide

N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide (PubChem CID 3346211) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-4-methoxy-3-nitrobenzamide
PubChem CID3346211
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC NameN-(4-butylphenyl)-4-methoxy-3-nitrobenzamide
SMILESCCCCc1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20N2O4/c1-3-4-5-13-6-9-15(10-7-13)19-18(21)14-8-11-17(24-2)16(12-14)20(22)23/h6-12H,3-5H2,1-2H3,(H,19,21)
InChIKeyIGFTYNYNEILUOH-UHFFFAOYSA-N
XLogP4.20
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 ≤ 54.20
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

N-[2-(4-butylphenyl)benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 2911841
2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid
CID 891508
N-(4-butylphenyl)-4-chloro-3-nitrobenzamide
CID 3453151
N-[4-[butyl(methyl)sulfamoyl]phenyl]-4-methoxy-3-nitrobenzamide
CID 7948730
N-[4-(hexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 4694490
N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide
CID 7303730
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
N-[4-(dipropylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1293951
4-fluoro-3-nitro-N-(4-propylphenyl)benzamide
CID 8732756
N-(3-acetamido-4-methoxyphenyl)-4-butylbenzamide
CID 24666778
N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 17388057

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide (CID 3346211) is N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide is CCCCc1ccc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide?
The InChIKey is IGFTYNYNEILUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-3-4-5-13-6-9-15(10-7-13)19-18(21)14-8-11-17(24-2)16(12-14)20(22)23/h6-12H,3-5H2,1-2H3,(H,19,21).
What are the key properties of N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide?
N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide has a molecular weight of 328.37 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 3346211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).