4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide

C19H22N2O4 — CID 84999684

IUPAC4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(CC)c2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O4/c1-4-16(14-8-6-13(3)7-9-14)20-19(22)15-10-11-18(25-5-2)17(12-15)21(23)24/h6-12,16H,4-5H2,1-3H3,(H,20,22)
InChIKeyCLXQIFCEMMCPAK-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.18
Rot. Bonds7

About 4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide

4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide (PubChem CID 84999684) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide
PubChem CID84999684
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(CC)c2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O4/c1-4-16(14-8-6-13(3)7-9-14)20-19(22)15-10-11-18(25-5-2)17(12-15)21(23)24/h6-12,16H,4-5H2,1-3H3,(H,20,22)
InChIKeyCLXQIFCEMMCPAK-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
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'}

Analyze 4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[cyclopropyl-(4-methylphenyl)methyl]-4-ethoxy-3-nitrobenzamide
CID 24625895
4-ethoxy-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-nitrobenzamide
CID 24613770
[(2R)-2-[(4-ethoxy-3-nitrobenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8938097
4-ethoxy-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-nitrobenzamide
CID 9264106
N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 132653990
ethyl 3-[(4-ethoxy-3-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55878599
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 35065979
ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate
CID 9296949
N-[(1R)-1-(4-bromophenyl)propyl]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8563423
N-[(1S)-1-(4-bromophenyl)propyl]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8563411
N-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 99997817
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide (CID 84999684) is 4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide is CCOc1ccc(C(=O)NC(CC)c2ccc(C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide?
The InChIKey is CLXQIFCEMMCPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-4-16(14-8-6-13(3)7-9-14)20-19(22)15-10-11-18(25-5-2)17(12-15)21(23)24/h6-12,16H,4-5H2,1-3H3,(H,20,22).
What are the key properties of 4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide?
4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide has a molecular weight of 342.40 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide is sourced from PubChem (CID 84999684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).