4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide

C17H17ClN2O3 — CID 17326814

IUPAC4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide
SMILESCCc1ccc(C(C)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17ClN2O3/c1-3-12-4-6-13(7-5-12)11(2)19-17(21)14-8-9-15(18)16(10-14)20(22)23/h4-11H,3H2,1-2H3,(H,19,21)
InChIKeyYMPULHMYQDQIMH-UHFFFAOYSA-N
MW332.79 g/mol
LogP4.30
Rot. Bonds5

About 4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide

4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide (PubChem CID 17326814) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide
PubChem CID17326814
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide
SMILESCCc1ccc(C(C)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17ClN2O3/c1-3-12-4-6-13(7-5-12)11(2)19-17(21)14-8-9-15(18)16(10-14)20(22)23/h4-11H,3H2,1-2H3,(H,19,21)
InChIKeyYMPULHMYQDQIMH-UHFFFAOYSA-N
XLogP4.30
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1R)-1-(4-ethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 93234815
4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397300
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
N-(4-chloro-3-nitrophenyl)-N'-[1-(4-ethylphenyl)ethyl]oxamide
CID 108510914
[(1R)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-(4-ethylphenyl)ethyl]-dimethylazanium
CID 8796362
4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide
CID 7670836
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7866022
4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115636083
3-chloro-N-[1-(4-ethylphenyl)ethyl]-4-methoxybenzamide
CID 133210299
4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 60630645
4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide
CID 79248861
N-[1-(4-ethylphenyl)ethyl]-5-nitrothiophene-3-carboxamide
CID 46488694

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide (CID 17326814) is 4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide is CCc1ccc(C(C)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide?
The InChIKey is YMPULHMYQDQIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-3-12-4-6-13(7-5-12)11(2)19-17(21)14-8-9-15(18)16(10-14)20(22)23/h4-11H,3H2,1-2H3,(H,19,21).
What are the key properties of 4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide?
4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide has a molecular weight of 332.79 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 17326814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).