2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide

C18H19ClN2O3 — CID 7916963

IUPAC2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
SMILESCC(C)c1ccc(CCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H19ClN2O3/c1-12(2)14-5-3-13(4-6-14)9-10-20-18(22)16-8-7-15(21(23)24)11-17(16)19/h3-8,11-12H,9-10H2,1-2H3,(H,20,22)
InChIKeyZFYMSZSUNHAUNH-UHFFFAOYSA-N
MW346.81 g/mol
LogP4.34
Rot. Bonds6

About 2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide

2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide (PubChem CID 7916963) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
PubChem CID7916963
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
SMILESCC(C)c1ccc(CCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H19ClN2O3/c1-12(2)14-5-3-13(4-6-14)9-10-20-18(22)16-8-7-15(21(23)24)11-17(16)19/h3-8,11-12H,9-10H2,1-2H3,(H,20,22)
InChIKeyZFYMSZSUNHAUNH-UHFFFAOYSA-N
XLogP4.34
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.34
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

2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
2-chloro-4-nitro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 16889539
2-chloro-N-[1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112790959
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
2-chloro-N-(4-hydroxypentyl)-4-nitrobenzamide
CID 107300065
2-chloro-4-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 115577626
2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide
CID 26549686
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882
N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119405869
2-chloro-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-nitrobenzamide
CID 27990967
2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide
CID 48586122

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide?
The IUPAC name of 2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide (CID 7916963) is 2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide is CC(C)c1ccc(CCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide?
The InChIKey is ZFYMSZSUNHAUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-12(2)14-5-3-13(4-6-14)9-10-20-18(22)16-8-7-15(21(23)24)11-17(16)19/h3-8,11-12H,9-10H2,1-2H3,(H,20,22).
What are the key properties of 2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide?
2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide has a molecular weight of 346.81 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide is sourced from PubChem (CID 7916963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).