4-methyl-N-[(2-nitrophenyl)-(2-oxocyclohexyl)methyl]benzamide

C21H22N2O4 — CID 175460308

IUPAC4-methyl-N-[(2-nitrophenyl)-(2-oxocyclohexyl)methyl]benzamide
SMILESCc1ccc(C(=O)NC(c2ccccc2[N+](=O)[O-])C2CCCCC2=O)cc1
InChIInChI=1S/C21H22N2O4/c1-14-10-12-15(13-11-14)21(25)22-20(17-7-3-5-9-19(17)24)16-6-2-4-8-18(16)23(26)27/h2,4,6,8,10-13,17,20H,3,5,7,9H2,1H3,(H,22,25)
InChIKeyPDRRAINUXRNWMB-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.13
Rot. Bonds5

About 4-methyl-N-[(2-nitrophenyl)-(2-oxocyclohexyl)methyl]benzamide

4-methyl-N-[(2-nitrophenyl)-(2-oxocyclohexyl)methyl]benzamide (PubChem CID 175460308) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-methyl-N-[(2-nitrophenyl)-(2-oxocyclohexyl)methyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(2-nitrophenyl)-(2-oxocyclohexyl)methyl]benzamide
PubChem CID175460308
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name4-methyl-N-[(2-nitrophenyl)-(2-oxocyclohexyl)methyl]benzamide
SMILESCc1ccc(C(=O)NC(c2ccccc2[N+](=O)[O-])C2CCCCC2=O)cc1
InChIInChI=1S/C21H22N2O4/c1-14-10-12-15(13-11-14)21(25)22-20(17-7-3-5-9-19(17)24)16-6-2-4-8-18(16)23(26)27/h2,4,6,8,10-13,17,20H,3,5,7,9H2,1H3,(H,22,25)
InChIKeyPDRRAINUXRNWMB-UHFFFAOYSA-N
XLogP4.13
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.13
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

4-methyl-N-(2-oxocyclopentyl)benzamide;4-nitro-N-(2-oxocyclopentyl)benzamide
CID 123420478
ethyl N-[(R)-(2-fluorophenyl)-[(1R)-2-oxocyclooctyl]methyl]carbamate
CID 1481353
2-[(S)-hydroxy-(2-nitrophenyl)methyl]-4-methylcyclohexan-1-one
CID 177401375
(2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one
CID 139176180
N-[[[benzamido-(2-oxocyclohexyl)methyl]-ethoxyphosphoryl]-(2-oxocyclohexyl)methyl]benzamide
CID 56993590
(2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one
CID 102034821
N-[cyclopropyl-(4-methylphenyl)methyl]-4-ethoxy-3-nitrobenzamide
CID 24625895
(2S)-2-[(1S)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]cyclohexan-1-one
CID 56839839
(R)-cyclopentyl-(2-nitrophenyl)methanol
CID 125472167
(2R)-2-[(1S)-1-phenylethyl]cyclohexan-1-one
CID 134922507
4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 112762357
2-[(R)-hydroxy-(2-methoxyphenyl)methyl]cyclohexan-1-one
CID 132822025

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2-nitrophenyl)-(2-oxocyclohexyl)methyl]benzamide?
The IUPAC name of 4-methyl-N-[(2-nitrophenyl)-(2-oxocyclohexyl)methyl]benzamide (CID 175460308) is 4-methyl-N-[(2-nitrophenyl)-(2-oxocyclohexyl)methyl]benzamide.
What is the SMILES notation for 4-methyl-N-[(2-nitrophenyl)-(2-oxocyclohexyl)methyl]benzamide?
The canonical SMILES for 4-methyl-N-[(2-nitrophenyl)-(2-oxocyclohexyl)methyl]benzamide is Cc1ccc(C(=O)NC(c2ccccc2[N+](=O)[O-])C2CCCCC2=O)cc1.
What is the InChIKey of 4-methyl-N-[(2-nitrophenyl)-(2-oxocyclohexyl)methyl]benzamide?
The InChIKey is PDRRAINUXRNWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14-10-12-15(13-11-14)21(25)22-20(17-7-3-5-9-19(17)24)16-6-2-4-8-18(16)23(26)27/h2,4,6,8,10-13,17,20H,3,5,7,9H2,1H3,(H,22,25).
What are the key properties of 4-methyl-N-[(2-nitrophenyl)-(2-oxocyclohexyl)methyl]benzamide?
4-methyl-N-[(2-nitrophenyl)-(2-oxocyclohexyl)methyl]benzamide has a molecular weight of 366.42 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2-nitrophenyl)-(2-oxocyclohexyl)methyl]benzamide is sourced from PubChem (CID 175460308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).