4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide

C17H17ClN2O3 — CID 3377571

IUPAC4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide
SMILESCC(CCc1ccccc1)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17ClN2O3/c1-12(7-8-13-5-3-2-4-6-13)19-17(21)14-9-10-15(18)16(11-14)20(22)23/h2-6,9-12H,7-8H2,1H3,(H,19,21)
InChIKeyNYIGBGIUTNFNQO-UHFFFAOYSA-N
MW332.79 g/mol
LogP4.00
Rot. Bonds6

About 4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide

4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide (PubChem CID 3377571) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide
PubChem CID3377571
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide
SMILESCC(CCc1ccccc1)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17ClN2O3/c1-12(7-8-13-5-3-2-4-6-13)19-17(21)14-9-10-15(18)16(11-14)20(22)23/h2-6,9-12H,7-8H2,1H3,(H,19,21)
InChIKeyNYIGBGIUTNFNQO-UHFFFAOYSA-N
XLogP4.00
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 54.00
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

4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115636083
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
4-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104855063
4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 1122066
N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide
CID 9138292
5-chloro-2-nitro-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 844836
3-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 808043
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
4-chloro-3-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 61041075
4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18162123
3,4-dimethyl-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 903724

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide?
The IUPAC name of 4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide (CID 3377571) is 4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide is CC(CCc1ccccc1)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide?
The InChIKey is NYIGBGIUTNFNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-12(7-8-13-5-3-2-4-6-13)19-17(21)14-9-10-15(18)16(11-14)20(22)23/h2-6,9-12H,7-8H2,1H3,(H,19,21).
What are the key properties of 4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide?
4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide has a molecular weight of 332.79 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide is sourced from PubChem (CID 3377571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).