4-(4-ethylphenyl)-N-[1-(3-nitrophenyl)ethyl]-4-oxobutanamide

C20H22N2O4 — CID 55924542

IUPAC4-(4-ethylphenyl)-N-[1-(3-nitrophenyl)ethyl]-4-oxobutanamide
SMILESCCc1ccc(C(=O)CCC(=O)NC(C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H22N2O4/c1-3-15-7-9-16(10-8-15)19(23)11-12-20(24)21-14(2)17-5-4-6-18(13-17)22(25)26/h4-10,13-14H,3,11-12H2,1-2H3,(H,21,24)
InChIKeyRHOQBEBZEMSKBW-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.00
Rot. Bonds8

About 4-(4-ethylphenyl)-N-[1-(3-nitrophenyl)ethyl]-4-oxobutanamide

4-(4-ethylphenyl)-N-[1-(3-nitrophenyl)ethyl]-4-oxobutanamide (PubChem CID 55924542) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-N-[1-(3-nitrophenyl)ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-ethylphenyl)-N-[1-(3-nitrophenyl)ethyl]-4-oxobutanamide
PubChem CID55924542
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name4-(4-ethylphenyl)-N-[1-(3-nitrophenyl)ethyl]-4-oxobutanamide
SMILESCCc1ccc(C(=O)CCC(=O)NC(C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H22N2O4/c1-3-15-7-9-16(10-8-15)19(23)11-12-20(24)21-14(2)17-5-4-6-18(13-17)22(25)26/h4-10,13-14H,3,11-12H2,1-2H3,(H,21,24)
InChIKeyRHOQBEBZEMSKBW-UHFFFAOYSA-N
XLogP4.00
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.00
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

3-amino-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 54862606
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131
N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 60943582
(2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride
CID 119287283
3-amino-2-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55104277
2-amino-3-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 60927746
(2R)-2-amino-N-[1-(3-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119287279
4-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 61062545
4-(4-ethylphenyl)-N-(3-methylbutan-2-yl)-4-oxobutanamide
CID 78780258
3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid
CID 64895714
2-(1-aminocyclopentyl)-N-[1-(3-nitrophenyl)ethyl]acetamide
CID 64684273
4-(4-ethylphenyl)-N-(2-hydroxy-1-phenylethyl)-4-oxobutanamide
CID 110001369

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-N-[1-(3-nitrophenyl)ethyl]-4-oxobutanamide?
The IUPAC name of 4-(4-ethylphenyl)-N-[1-(3-nitrophenyl)ethyl]-4-oxobutanamide (CID 55924542) is 4-(4-ethylphenyl)-N-[1-(3-nitrophenyl)ethyl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-ethylphenyl)-N-[1-(3-nitrophenyl)ethyl]-4-oxobutanamide?
The canonical SMILES for 4-(4-ethylphenyl)-N-[1-(3-nitrophenyl)ethyl]-4-oxobutanamide is CCc1ccc(C(=O)CCC(=O)NC(C)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-N-[1-(3-nitrophenyl)ethyl]-4-oxobutanamide?
The InChIKey is RHOQBEBZEMSKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-3-15-7-9-16(10-8-15)19(23)11-12-20(24)21-14(2)17-5-4-6-18(13-17)22(25)26/h4-10,13-14H,3,11-12H2,1-2H3,(H,21,24).
What are the key properties of 4-(4-ethylphenyl)-N-[1-(3-nitrophenyl)ethyl]-4-oxobutanamide?
4-(4-ethylphenyl)-N-[1-(3-nitrophenyl)ethyl]-4-oxobutanamide has a molecular weight of 354.41 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-N-[1-(3-nitrophenyl)ethyl]-4-oxobutanamide is sourced from PubChem (CID 55924542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).